PubChemLite - Brn 5672336 (C25H19ClN6OS)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1N2C(=NNC2=S)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53

InChI

InChI=1S/C25H19ClN6OS/c1-2-33-21-10-6-5-9-20(21)32-22(29-30-25(32)34)14-31-19-8-4-3-7-16(19)23-24(31)28-17-12-11-15(26)13-18(17)27-23/h3-13H,2,14H2,1H3,(H,30,34)

InChIKey

JICGDHXOZKBLIC-UHFFFAOYSA-N

Compound name

3-[(2-chloroindolo[2,3-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]+	487.11025	215.3
[M+Na]+	509.09219	230.9
[M-H]-	485.09569	221.5
[M+NH4]+	504.13679	222.8
[M+K]+	525.06613	219.8
[M+H-H2O]+	469.10023	205.1
[M+HCOO]-	531.10117	222.3
[M+CH3COO]-	545.11682	223.7
[M+Na-2H]-	507.07764	215.0
[M]+	486.10242	225.1
[M]-	486.10352	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.11025

215.3

[M+Na]+

509.09219

230.9

[M-H]-

485.09569

221.5

[M+NH4]+

504.13679

222.8

[M+K]+

525.06613

219.8

[M+H-H2O]+

469.10023

205.1

[M+HCOO]-

531.10117

222.3

[M+CH3COO]-

545.11682

223.7

[M+Na-2H]-

507.07764

215.0

[M]+

486.10242

225.1

[M]-

486.10352

225.1

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

Brn 5672336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe