CID 3065952

Brn 5663927

Structural Information

Molecular Formula
C23H17ClN6OS
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)CN2C3=CC=CC=C3C4=NC5=C(C=CC(=C5)Cl)N=C42
InChI
InChI=1S/C23H17ClN6OS/c24-14-10-11-17-18(12-14)26-21-16-8-4-5-9-19(16)30(22(21)27-17)13-20(31)28-29-23(32)25-15-6-2-1-3-7-15/h1-12H,13H2,(H,28,31)(H2,25,29,32)
InChIKey
KCNWDGMGUHWQQG-UHFFFAOYSA-N
Compound name
1-[[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.0873 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.09458 200.2
[M+Na]+ 483.07652 210.8
[M-H]- 459.08002 206.7
[M+NH4]+ 478.12112 210.4
[M+K]+ 499.05046 201.9
[M+H-H2O]+ 443.08456 191.4
[M+HCOO]- 505.08550 212.7
[M+CH3COO]- 519.10115 209.1
[M+Na-2H]- 481.06197 207.8
[M]+ 460.08675 207.2
[M]- 460.08785 207.2
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.