CID 3068436

5-(o-methylbenzyl)-5,6,7,7a-tetrahydro-4h-thieno(3,2-c)pyridin-2-one oxalate

Structural Information

Molecular Formula
C15H17NOS
SMILES
CC1=CC=CC=C1CN2CCC3C(=CC(=O)S3)C2
InChI
InChI=1S/C15H17NOS/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14/h2-5,8,14H,6-7,9-10H2,1H3
InChIKey
UINSCHJUTOJZRO-UHFFFAOYSA-N
Compound name
5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

259.1031 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11038 158.6
[M+Na]+ 282.09232 166.8
[M-H]- 258.09582 164.8
[M+NH4]+ 277.13692 177.9
[M+K]+ 298.06626 162.0
[M+H-H2O]+ 242.10036 151.9
[M+HCOO]- 304.10130 173.3
[M+CH3COO]- 318.11695 170.5
[M+Na-2H]- 280.07777 158.6
[M]+ 259.10255 158.4
[M]- 259.10365 158.4
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