CID 466872

S-(4-chlorophenyl) 3-cyano-3h-benzo[f]quinoline-4-carbothioate

Structural Information

Molecular Formula
C21H13ClN2OS
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC(N3C(=O)SC4=CC=C(C=C4)Cl)C#N
InChI
InChI=1S/C21H13ClN2OS/c22-15-6-9-17(10-7-15)26-21(25)24-16(13-23)8-11-19-18-4-2-1-3-14(18)5-12-20(19)24/h1-12,16H
InChIKey
AJGQSXPBIGXJAM-UHFFFAOYSA-N
Compound name
S-(4-chlorophenyl) 3-cyano-3H-benzo[f]quinoline-4-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.0437 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.05098 193.5
[M+Na]+ 399.03292 206.5
[M-H]- 375.03642 198.9
[M+NH4]+ 394.07752 206.2
[M+K]+ 415.00686 195.0
[M+H-H2O]+ 359.04096 179.6
[M+HCOO]- 421.04190 199.5
[M+CH3COO]- 435.05755 201.8
[M+Na-2H]- 397.01837 195.4
[M]+ 376.04315 191.9
[M]- 376.04425 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.