CID 476605

1-(1-benzo[b]thiophen-2-yl-methanoyl)-1,2-dihydro-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C19H12N2OS
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)C3=CC4=CC=CC=C4S3)C#N
InChI
InChI=1S/C19H12N2OS/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/h1-11,15H
InChIKey
OBEAAHJORAMEFC-UHFFFAOYSA-N
Compound name
1-(1-benzothiophene-2-carbonyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.06705 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07433 183.4
[M+Na]+ 339.05627 196.8
[M-H]- 315.05977 189.5
[M+NH4]+ 334.10087 199.2
[M+K]+ 355.03021 186.8
[M+H-H2O]+ 299.06431 169.6
[M+HCOO]- 361.06525 196.2
[M+CH3COO]- 375.08090 193.3
[M+Na-2H]- 337.04172 185.0
[M]+ 316.06650 181.1
[M]- 316.06760 181.1
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.