CID 3088128

116989-67-4

Structural Information

Molecular Formula
C23H16BrClN6OS
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC(=O)NNC(=S)NC5=CC=C(C=C5)Br
InChI
InChI=1S/C23H16BrClN6OS/c24-13-5-8-15(9-6-13)26-23(33)30-29-20(32)12-31-19-10-7-14(25)11-16(19)21-22(31)28-18-4-2-1-3-17(18)27-21/h1-11H,12H2,(H,29,32)(H2,26,30,33)
InChIKey
HORCOYOXYLDOEK-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[[2-(9-chloroindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.9978 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.00508 205.0
[M+Na]+ 560.98702 211.4
[M+NH4]+ 556.03162 209.1
[M+K]+ 576.96096 208.2
[M-H]- 536.99052 209.0
[M+Na-2H]- 558.97247 209.7
[M]+ 537.99725 206.6
[M]- 537.99835 206.6
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.