CID 466865

S-ethyl 3-cyano-3h-benzo[f]quinoline-4-carbothioate

Structural Information

Molecular Formula
C17H14N2OS
SMILES
CCSC(=O)N1C(C=CC2=C1C=CC3=CC=CC=C32)C#N
InChI
InChI=1S/C17H14N2OS/c1-2-21-17(20)19-13(11-18)8-9-15-14-6-4-3-5-12(14)7-10-16(15)19/h3-10,13H,2H2,1H3
InChIKey
UNLQELDOTYFXMO-UHFFFAOYSA-N
Compound name
S-ethyl 3-cyano-3H-benzo[f]quinoline-4-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.08267 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08995 172.2
[M+Na]+ 317.07189 183.7
[M-H]- 293.07539 175.5
[M+NH4]+ 312.11649 187.6
[M+K]+ 333.04583 175.7
[M+H-H2O]+ 277.07993 158.9
[M+HCOO]- 339.08087 182.5
[M+CH3COO]- 353.09652 181.7
[M+Na-2H]- 315.05734 175.1
[M]+ 294.08212 169.6
[M]- 294.08322 169.6
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.