116989-83-4 (C25H16BrClN6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC5=NN=C(N5C6=CC=C(C=C6)Br)SCC(=O)O

InChI

InChI=1S/C25H16BrClN6O2S/c26-14-5-8-16(9-6-14)33-21(30-31-25(33)36-13-22(34)35)12-32-20-10-7-15(27)11-17(20)23-24(32)29-19-4-2-1-3-18(19)28-23/h1-11H,12-13H2,(H,34,35)

InChIKey

BABLAKMJGGAYOR-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 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]+	579.000016	212.1
[M+Na]+	600.981958	228.7
[M-H]-	576.985464	221.1
[M+NH4]+	596.026563	220.4
[M+K]+	616.955898	214.5
[M+H-H2O]+	560.990000	211.0
[M+HCOO]-	622.990941	217.7
[M+CH3COO]-	637.006591	222.4
[M+Na-2H]-	598.967406	214.2
[M]+	577.99219142	240.2
[M]-	577.99328858	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.000016

212.1

[M+Na]+

600.981958

228.7

[M-H]-

576.985464

221.1

[M+NH4]+

596.026563

220.4

[M+K]+

616.955898

214.5

[M+H-H2O]+

560.990000

211.0

[M+HCOO]-

622.990941

217.7

[M+CH3COO]-

637.006591

222.4

[M+Na-2H]-

598.967406

214.2

[M]+

577.99219142

240.2

[M]-

577.99328858

240.2

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

116989-83-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe