PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-dimethylaminoethyl)benzamide (C27H28BrClN6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCCN(C)C)Cl

InChI

InChI=1S/C27H28BrClN6O2S/c1-4-17-10-12-23(20-8-6-5-7-19(17)20)35-26(28)32-33-27(35)38-16-24(36)31-22-11-9-18(15-21(22)29)25(37)30-13-14-34(2)3/h5-12,15H,4,13-14,16H2,1-3H3,(H,30,37)(H,31,36)

InChIKey

ROVHHQMTZPDRBL-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	615.09398	224.8
[M+Na]+	637.07592	234.5
[M-H]-	613.07942	235.5
[M+NH4]+	632.12052	231.6
[M+K]+	653.04986	219.9
[M+H-H2O]+	597.08396	220.5
[M+HCOO]-	659.08490	234.9
[M+CH3COO]-	673.10055	260.7
[M+Na-2H]-	635.06137	225.5
[M]+	614.08615	252.0
[M]-	614.08725	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.09398

224.8

[M+Na]+

637.07592

234.5

[M-H]-

613.07942

235.5

[M+NH4]+

632.12052

231.6

[M+K]+

653.04986

219.9

[M+H-H2O]+

597.08396

220.5

[M+HCOO]-

659.08490

234.9

[M+CH3COO]-

673.10055

260.7

[M+Na-2H]-

635.06137

225.5

[M]+

614.08615

252.0

[M]-

614.08725

252.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-dimethylaminoethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe