CID 466929

1-(2-sulfanylbenzoyl)-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C17H12N2OS
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)C3=CC=CC=C3S)C#N
InChI
InChI=1S/C17H12N2OS/c18-11-13-10-9-12-5-1-3-7-15(12)19(13)17(20)14-6-2-4-8-16(14)21/h1-10,13,21H
InChIKey
FUOBIMRHZODCLV-UHFFFAOYSA-N
Compound name
1-(2-sulfanylbenzoyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.06705 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07433 173.1
[M+Na]+ 315.05627 184.5
[M-H]- 291.05977 178.3
[M+NH4]+ 310.10087 187.2
[M+K]+ 331.03021 176.7
[M+H-H2O]+ 275.06431 158.9
[M+HCOO]- 337.06525 184.7
[M+CH3COO]- 351.08090 182.7
[M+Na-2H]- 313.04172 175.0
[M]+ 292.06650 169.1
[M]- 292.06760 169.1
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.