CID 3088127

116989-66-3

Structural Information

Molecular Formula
C23H16Cl2N6OS
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC(=O)NNC(=S)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H16Cl2N6OS/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
GOVUCFZJNVQOQL-UHFFFAOYSA-N
Compound name
1-[[2-(9-chloroindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.04834 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.05562 206.3
[M+Na]+ 517.03756 217.7
[M-H]- 493.04106 212.3
[M+NH4]+ 512.08216 215.9
[M+K]+ 533.01150 208.8
[M+H-H2O]+ 477.04560 198.2
[M+HCOO]- 539.04654 213.8
[M+CH3COO]- 553.06219 214.6
[M+Na-2H]- 515.02301 212.3
[M]+ 494.04779 215.1
[M]- 494.04889 215.1
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.