PubChemLite - Rdea806 (C24H18BrClN4O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl

InChI

InChI=1S/C24H18BrClN4O3S/c25-23-28-29-24(34-12-21(31)27-19-9-7-14(22(32)33)11-18(19)26)30(23)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H,32,33)

InChIKey

MPNGLQDRSJNLPL-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid

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]+	557.00441	204.1
[M+Na]+	578.98635	217.5
[M-H]-	554.98985	215.5
[M+NH4]+	574.03095	208.5
[M+K]+	594.96029	201.9
[M+H-H2O]+	538.99439	203.0
[M+HCOO]-	600.99533	213.1
[M+CH3COO]-	615.01098	213.9
[M+Na-2H]-	576.97180	205.1
[M]+	555.99658	230.2
[M]-	555.99768	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.00441

204.1

[M+Na]+

578.98635

217.5

[M-H]-

554.98985

215.5

[M+NH4]+

574.03095

208.5

[M+K]+

594.96029

201.9

[M+H-H2O]+

538.99439

203.0

[M+HCOO]-

600.99533

213.1

[M+CH3COO]-

615.01098

213.9

[M+Na-2H]-

576.97180

205.1

[M]+

555.99658

230.2

[M]-

555.99768

230.2

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

Rdea806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe