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]+ 319.089946 182.0
[M+Na]+ 341.071888 193.7
[M-H]- 317.075394 187.6
[M+NH4]+ 336.116493 197.7
[M+K]+ 357.045828 183.9
[M+H-H2O]+ 301.079930 168.3
[M+HCOO]- 363.080871 192.4
[M+CH3COO]- 377.096521 191.2
[M+Na-2H]- 339.057336 182.3
[M]+ 318.08212142 177.4
[M]- 318.08321858 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.