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]+ 271.089946 165.7
[M+Na]+ 293.071888 176.8
[M-H]- 269.075394 171.0
[M+NH4]+ 288.116493 182.6
[M+K]+ 309.045828 169.4
[M+H-H2O]+ 253.079930 152.5
[M+HCOO]- 315.080871 177.4
[M+CH3COO]- 329.096521 175.9
[M+Na-2H]- 291.057336 165.7
[M]+ 270.08212142 160.5
[M]- 270.08321858 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