CID 466930

1-(3a,7a-dihydrobenzothiophene-2-carbonyl)-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C19H14N2OS
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)C3=CC4C=CC=CC4S3)C#N
InChI
InChI=1S/C19H14N2OS/c20-12-15-10-9-13-5-1-3-7-16(13)21(15)19(22)18-11-14-6-2-4-8-17(14)23-18/h1-11,14-15,17H
InChIKey
QLLGOCYKTWBPLR-UHFFFAOYSA-N
Compound name
1-(3a,7a-dihydro-1-benzothiophene-2-carbonyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.08267 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08995 182.0
[M+Na]+ 341.07189 193.7
[M-H]- 317.07539 187.6
[M+NH4]+ 336.11649 197.7
[M+K]+ 357.04583 183.9
[M+H-H2O]+ 301.07993 168.3
[M+HCOO]- 363.08087 192.4
[M+CH3COO]- 377.09652 191.2
[M+Na-2H]- 339.05734 182.3
[M]+ 318.08212 177.4
[M]- 318.08322 177.4
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.