PubChemLite - Brn 5674738 (C25H19BrN6OS)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1N2C(=NNC2=S)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53

InChI

InChI=1S/C25H19BrN6OS/c1-2-33-21-10-6-5-9-20(21)32-22(29-30-25(32)34)14-31-19-12-11-15(26)13-16(19)23-24(31)28-18-8-4-3-7-17(18)27-23/h3-13H,2,14H2,1H3,(H,30,34)

InChIKey

UAGIDCBWLSGQLU-UHFFFAOYSA-N

Compound name

3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

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]+	531.05968	208.9
[M+Na]+	553.04162	225.9
[M-H]-	529.04512	218.0
[M+NH4]+	548.08622	218.5
[M+K]+	569.01556	210.8
[M+H-H2O]+	513.04966	207.7
[M+HCOO]-	575.05060	219.6
[M+CH3COO]-	589.06625	219.7
[M+Na-2H]-	551.02707	211.3
[M]+	530.05185	234.4
[M]-	530.05295	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.05968

208.9

[M+Na]+

553.04162

225.9

[M-H]-

529.04512

218.0

[M+NH4]+

548.08622

218.5

[M+K]+

569.01556

210.8

[M+H-H2O]+

513.04966

207.7

[M+HCOO]-

575.05060

219.6

[M+CH3COO]-

589.06625

219.7

[M+Na-2H]-

551.02707

211.3

[M]+

530.05185

234.4

[M]-

530.05295

234.4

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

Brn 5674738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe