CID 3068427

83427-66-1

Structural Information

Molecular Formula
C15H14N2OS
SMILES
C1CN(CC2=CC(=O)SC21)CC3=CC=CC=C3C#N
InChI
InChI=1S/C15H14N2OS/c16-8-11-3-1-2-4-12(11)9-17-6-5-14-13(10-17)7-15(18)19-14/h1-4,7,14H,5-6,9-10H2
InChIKey
BDSNMIVGSVEKMH-UHFFFAOYSA-N
Compound name
2-[(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

270.08267 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08995 165.7
[M+Na]+ 293.07189 176.8
[M-H]- 269.07539 171.0
[M+NH4]+ 288.11649 182.6
[M+K]+ 309.04583 169.4
[M+H-H2O]+ 253.07993 152.5
[M+HCOO]- 315.08087 177.4
[M+CH3COO]- 329.09652 175.9
[M+Na-2H]- 291.05734 165.7
[M]+ 270.08212 160.5
[M]- 270.08322 160.5
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

patents stripe