CID 3065953

Brn 5668116

Structural Information

Molecular Formula
C24H19ClN6OS
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)CN2C3=CC=CC=C3C4=NC5=C(C=CC(=C5)Cl)N=C42
InChI
InChI=1S/C24H19ClN6OS/c1-14-6-9-16(10-7-14)26-24(33)30-29-21(32)13-31-20-5-3-2-4-17(20)22-23(31)28-18-11-8-15(25)12-19(18)27-22/h2-12H,13H2,1H3,(H,29,32)(H2,26,30,33)
InChIKey
OLOWEHJSCZWQIV-UHFFFAOYSA-N
Compound name
1-[[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.10297 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.110246 206.6
[M+Na]+ 497.092188 217.4
[M-H]- 473.095694 213.2
[M+NH4]+ 492.136793 216.4
[M+K]+ 513.066128 208.5
[M+H-H2O]+ 457.100230 197.8
[M+HCOO]- 519.101171 218.6
[M+CH3COO]- 533.116821 215.2
[M+Na-2H]- 495.077636 212.8
[M]+ 474.10242142 214.3
[M]- 474.10351858 214.3
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.