PubChemLite - 116989-78-7 (C25H17ClN6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3N2CC5=NN=C(N5C6=CC=C(C=C6)Cl)SCC(=O)O

InChI

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

InChIKey

QHUJXNMTSKBCFK-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-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.

116989-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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