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 163.9
[M+Na]+ 313.06172 169.9
[M-H]- 289.06522 169.9
[M+NH4]+ 308.10632 180.3
[M+K]+ 329.03566 161.6
[M+H-H2O]+ 273.06976 161.2
[M+HCOO]- 335.07070 179.6
[M+CH3COO]- 349.08635 193.0
[M+Na-2H]- 311.04717 166.6
[M]+ 290.07195 161.4
[M]- 290.07305 161.4
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