PubChemLite - 4-[[2-[[5-bromo-4-[5-(cyclopropylmethoxy)-1-naphthyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid (C25H20BrClN4O4S)

Structural Information

Molecular Formula

SMILES

C1CC1COC2=CC=CC3=C2C=CC=C3N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl

InChI

InChI=1S/C25H20BrClN4O4S/c26-24-29-30-25(36-13-22(32)28-19-10-9-15(23(33)34)11-18(19)27)31(24)20-5-1-4-17-16(20)3-2-6-21(17)35-12-14-7-8-14/h1-6,9-11,14H,7-8,12-13H2,(H,28,32)(H,33,34)

InChIKey

QQKQVTDMUSKDBL-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-[5-(cyclopropylmethoxy)naphthalen-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]+	587.01498	209.8
[M+Na]+	608.99692	222.3
[M-H]-	585.00042	221.0
[M+NH4]+	604.04152	212.9
[M+K]+	624.97086	207.2
[M+H-H2O]+	569.00496	208.5
[M+HCOO]-	631.00590	218.6
[M+CH3COO]-	645.02155	219.0
[M+Na-2H]-	606.98237	210.7
[M]+	586.00715	237.3
[M]-	586.00825	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.01498

209.8

[M+Na]+

608.99692

222.3

[M-H]-

585.00042

221.0

[M+NH4]+

604.04152

212.9

[M+K]+

624.97086

207.2

[M+H-H2O]+

569.00496

208.5

[M+HCOO]-

631.00590

218.6

[M+CH3COO]-

645.02155

219.0

[M+Na-2H]-

606.98237

210.7

[M]+

586.00715

237.3

[M]-

586.00825

237.3

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-[5-(cyclopropylmethoxy)-1-naphthyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe