CID 3068425

83427-64-9

Structural Information

Molecular Formula
C16H18ClNOS
SMILES
CCC(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2
InChI
InChI=1S/C16H18ClNOS/c1-2-14(12-5-3-4-6-13(12)17)18-8-7-15-11(10-18)9-16(19)20-15/h3-6,9,14-15H,2,7-8,10H2,1H3
InChIKey
LFHGEKPUPGEFCL-UHFFFAOYSA-N
Compound name
5-[1-(2-chlorophenyl)propyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

307.07977 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08705 170.4
[M+Na]+ 330.06899 178.4
[M-H]- 306.07249 176.4
[M+NH4]+ 325.11359 188.5
[M+K]+ 346.04293 172.3
[M+H-H2O]+ 290.07703 164.2
[M+HCOO]- 352.07797 179.0
[M+CH3COO]- 366.09362 181.3
[M+Na-2H]- 328.05444 168.4
[M]+ 307.07922 172.0
[M]- 307.08032 172.0
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