CID 3065958

Brn 5671676

Structural Information

Molecular Formula
C24H19BrN6OS
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)CN2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42
InChI
InChI=1S/C24H19BrN6OS/c1-14-6-9-16(10-7-14)26-24(33)30-29-21(32)13-31-20-11-8-15(25)12-17(20)22-23(31)28-19-5-3-2-4-18(19)27-22/h2-12H,13H2,1H3,(H,29,32)(H2,26,30,33)
InChIKey
ROZCQPWTSXIFKO-UHFFFAOYSA-N
Compound name
1-[[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.0524 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.05968 201.0
[M+Na]+ 541.04162 212.8
[M-H]- 517.04512 209.7
[M+NH4]+ 536.08622 212.1
[M+K]+ 557.01556 198.3
[M+H-H2O]+ 501.04966 198.2
[M+HCOO]- 563.05060 215.5
[M+CH3COO]- 577.06625 211.3
[M+Na-2H]- 539.02707 208.9
[M]+ 518.05185 223.9
[M]- 518.05295 223.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.