PubChemLite - 116989-79-8 (C25H17BrN6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H17BrN6O2S/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

ZGYIEAGZWWSCOI-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-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]+	545.03902	208.3
[M+Na]+	567.02096	223.5
[M-H]-	543.02446	217.2
[M+NH4]+	562.06556	216.8
[M+K]+	582.99490	209.9
[M+H-H2O]+	527.02900	207.2
[M+HCOO]-	589.02994	218.2
[M+CH3COO]-	603.04559	218.5
[M+Na-2H]-	565.00641	211.2
[M]+	544.03119	234.1
[M]-	544.03229	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.03902

208.3

[M+Na]+

567.02096

223.5

[M-H]-

543.02446

217.2

[M+NH4]+

562.06556

216.8

[M+K]+

582.99490

209.9

[M+H-H2O]+

527.02900

207.2

[M+HCOO]-

589.02994

218.2

[M+CH3COO]-

603.04559

218.5

[M+Na-2H]-

565.00641

211.2

[M]+

544.03119

234.1

[M]-

544.03229

234.1

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

116989-79-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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