CID 3068423

5-(1-(2-chlorophenyl)ethyl)-5,6,7,7a-tetrahydro-4h-thieno(3,2-c)pyridin-2-one hydrochloride

Structural Information

Molecular Formula
C15H16ClNOS
SMILES
CC(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2
InChI
InChI=1S/C15H16ClNOS/c1-10(12-4-2-3-5-13(12)16)17-7-6-14-11(9-17)8-15(18)19-14/h2-5,8,10,14H,6-7,9H2,1H3
InChIKey
TWROMOHFQXTXIE-UHFFFAOYSA-N
Compound name
5-[1-(2-chlorophenyl)ethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

293.06412 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07140 166.0
[M+Na]+ 316.05334 174.4
[M-H]- 292.05684 172.1
[M+NH4]+ 311.09794 184.6
[M+K]+ 332.02728 168.6
[M+H-H2O]+ 276.06138 159.9
[M+HCOO]- 338.06232 174.9
[M+CH3COO]- 352.07797 177.2
[M+Na-2H]- 314.03879 164.4
[M]+ 293.06357 167.2
[M]- 293.06467 167.2
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