PubChemLite - Brn 5677662 (C25H21ClN6O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1NC(=S)NNC(=O)CN2C3=CC=CC=C3C4=NC5=C(C=CC(=C5)Cl)N=C42

InChI

InChI=1S/C25H21ClN6O2S/c1-2-34-21-10-6-4-8-18(21)29-25(35)31-30-22(33)14-32-20-9-5-3-7-16(20)23-24(32)28-17-12-11-15(26)13-19(17)27-23/h3-13H,2,14H2,1H3,(H,30,33)(H2,29,31,35)

InChIKey

LUDGTPBVBKKFIL-UHFFFAOYSA-N

Compound name

1-[[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]amino]-3-(2-ethoxyphenyl)thiourea

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]+	505.12081	212.6
[M+Na]+	527.10275	222.5
[M-H]-	503.10625	219.0
[M+NH4]+	522.14735	221.1
[M+K]+	543.07669	214.3
[M+H-H2O]+	487.11079	203.5
[M+HCOO]-	549.11173	224.4
[M+CH3COO]-	563.12738	220.6
[M+Na-2H]-	525.08820	218.8
[M]+	504.11298	221.8
[M]-	504.11408	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12081

212.6

[M+Na]+

527.10275

222.5

[M-H]-

503.10625

219.0

[M+NH4]+

522.14735

221.1

[M+K]+

543.07669

214.3

[M+H-H2O]+

487.11079

203.5

[M+HCOO]-

549.11173

224.4

[M+CH3COO]-

563.12738

220.6

[M+Na-2H]-

525.08820

218.8

[M]+

504.11298

221.8

[M]-

504.11408

221.8

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

Brn 5677662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe