CID 3068429

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

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
C1CN(CC2=CC(=O)SC21)CC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O3S/c17-14-7-11-9-15(6-5-13(11)20-14)8-10-3-1-2-4-12(10)16(18)19/h1-4,7,13H,5-6,8-9H2
InChIKey
PGQKLKQLJNSJRI-UHFFFAOYSA-N
Compound name
5-[(2-nitrophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

290.0725 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 160.5
[M+Na]+ 313.06172 172.8
[M+NH4]+ 308.10632 169.3
[M+K]+ 329.03566 168.4
[M-H]- 289.06522 165.3
[M+Na-2H]- 311.04717 165.8
[M]+ 290.07195 163.8
[M]- 290.07305 163.8
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