PubChemLite - 116989-80-1 (C25H17ClN6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)CN3C4=C(C=C(C=C4)Cl)C5=NC6=CC=CC=C6N=C53

InChI

InChI=1S/C25H17ClN6O2S/c26-15-10-11-20-17(12-15)23-24(28-19-9-5-4-8-18(19)27-23)31(20)13-21-29-30-25(35-14-22(33)34)32(21)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,33,34)

InChIKey

HSYYLWOSFDESJG-UHFFFAOYSA-N

Compound name

2-[[5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-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]+	501.08948	214.0
[M+Na]+	523.07142	228.0
[M-H]-	499.07492	220.2
[M+NH4]+	518.11602	220.5
[M+K]+	539.04536	218.4
[M+H-H2O]+	483.07946	204.1
[M+HCOO]-	545.08040	220.4
[M+CH3COO]-	559.09605	222.1
[M+Na-2H]-	521.05687	214.4
[M]+	500.08165	224.3
[M]-	500.08275	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.08948

214.0

[M+Na]+

523.07142

228.0

[M-H]-

499.07492

220.2

[M+NH4]+

518.11602

220.5

[M+K]+

539.04536

218.4

[M+H-H2O]+

483.07946

204.1

[M+HCOO]-

545.08040

220.4

[M+CH3COO]-

559.09605

222.1

[M+Na-2H]-

521.05687

214.4

[M]+

500.08165

224.3

[M]-

500.08275

224.3

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

116989-80-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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