CID 353668

Nsc602672

Structural Information

Molecular Formula
C21H16ClN3S2
SMILES
C1=CC(=CC=C1N)SSC2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C21H16ClN3S2/c22-14-1-10-19-20(11-12-24-21(19)13-14)25-16-4-8-18(9-5-16)27-26-17-6-2-15(23)3-7-17/h1-13H,23H2,(H,24,25)
InChIKey
YBBUYQHJPIFGSG-UHFFFAOYSA-N
Compound name
N-[4-[(4-aminophenyl)disulfanyl]phenyl]-7-chloroquinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.04742 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05470 185.7
[M+Na]+ 432.03664 195.4
[M-H]- 408.04014 193.8
[M+NH4]+ 427.08124 197.0
[M+K]+ 448.01058 184.8
[M+H-H2O]+ 392.04468 177.7
[M+HCOO]- 454.04562 194.3
[M+CH3COO]- 468.06127 195.0
[M+Na-2H]- 430.02209 189.9
[M]+ 409.04687 188.7
[M]- 409.04797 188.7
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.