PubChemLite - Brn 5679404 (C25H21BrN6O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1NC(=S)NNC(=O)CN2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42

InChI

InChI=1S/C25H21BrN6O2S/c1-2-34-21-10-6-5-9-19(21)29-25(35)31-30-22(33)14-32-20-12-11-15(26)13-16(20)23-24(32)28-18-8-4-3-7-17(18)27-23/h3-13H,2,14H2,1H3,(H,30,33)(H2,29,31,35)

InChIKey

VUWNRPUUDOTPAS-UHFFFAOYSA-N

Compound name

1-[[2-(9-bromoindolo[3,2-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]+	549.07028	206.8
[M+Na]+	571.05222	217.6
[M-H]-	547.05572	215.2
[M+NH4]+	566.09682	216.5
[M+K]+	587.02616	203.8
[M+H-H2O]+	531.06026	203.6
[M+HCOO]-	593.06120	220.9
[M+CH3COO]-	607.07685	216.4
[M+Na-2H]-	569.03767	214.5
[M]+	548.06245	231.0
[M]-	548.06355	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.07028

206.8

[M+Na]+

571.05222

217.6

[M-H]-

547.05572

215.2

[M+NH4]+

566.09682

216.5

[M+K]+

587.02616

203.8

[M+H-H2O]+

531.06026

203.6

[M+HCOO]-

593.06120

220.9

[M+CH3COO]-

607.07685

216.4

[M+Na-2H]-

569.03767

214.5

[M]+

548.06245

231.0

[M]-

548.06355

231.0

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

Brn 5679404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe