PubChemLite - Brn 5674994 (C24H19BrN6O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=S)NNC(=O)CN2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42

InChI

InChI=1S/C24H19BrN6O2S/c1-33-16-9-7-15(8-10-16)26-24(34)30-29-21(32)13-31-20-11-6-14(25)12-17(20)22-23(31)28-19-5-3-2-4-18(19)27-22/h2-12H,13H2,1H3,(H,29,32)(H2,26,30,34)

InChIKey

JVDIVNKQDVATJT-UHFFFAOYSA-N

Compound name

1-[[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-(4-methoxyphenyl)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]+	535.05464	202.8
[M+Na]+	557.03658	214.1
[M-H]-	533.04008	211.4
[M+NH4]+	552.08118	213.1
[M+K]+	573.01052	200.4
[M+H-H2O]+	517.04462	199.8
[M+HCOO]-	579.04556	217.3
[M+CH3COO]-	593.06121	212.8
[M+Na-2H]-	555.02203	211.0
[M]+	534.04681	226.8
[M]-	534.04791	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.05464

202.8

[M+Na]+

557.03658

214.1

[M-H]-

533.04008

211.4

[M+NH4]+

552.08118

213.1

[M+K]+

573.01052

200.4

[M+H-H2O]+

517.04462

199.8

[M+HCOO]-

579.04556

217.3

[M+CH3COO]-

593.06121

212.8

[M+Na-2H]-

555.02203

211.0

[M]+

534.04681

226.8

[M]-

534.04791

226.8

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

Brn 5674994

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe