PubChemLite - Schembl486823 (C25H20BrClN4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CC(=C2C=C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl

InChI

InChI=1S/C25H20BrClN4O4S/c1-35-15-5-6-17-16(13-2-3-13)7-9-21(18(17)11-15)31-24(26)29-30-25(31)36-12-22(32)28-20-8-4-14(23(33)34)10-19(20)27/h4-11,13H,2-3,12H2,1H3,(H,28,32)(H,33,34)

InChIKey

IYUACCVMEYQWGO-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropyl-7-methoxynaphthalen-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	210.8
[M+Na]+	608.99692	223.9
[M-H]-	585.00042	222.3
[M+NH4]+	604.04152	214.1
[M+K]+	624.97086	208.8
[M+H-H2O]+	569.00496	209.6
[M+HCOO]-	631.00590	219.4
[M+CH3COO]-	645.02155	220.2
[M+Na-2H]-	606.98237	211.0
[M]+	586.00715	238.7
[M]-	586.00825	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.01498

210.8

[M+Na]+

608.99692

223.9

[M-H]-

585.00042

222.3

[M+NH4]+

604.04152

214.1

[M+K]+

624.97086

208.8

[M+H-H2O]+

569.00496

209.6

[M+HCOO]-

631.00590

219.4

[M+CH3COO]-

645.02155

220.2

[M+Na-2H]-

606.98237

211.0

[M]+

586.00715

238.7

[M]-

586.00825

238.7

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

Schembl486823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe