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

13
Patents

290.0725 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.079776 163.9
[M+Na]+ 313.061718 169.9
[M-H]- 289.065224 169.9
[M+NH4]+ 308.106323 180.3
[M+K]+ 329.035658 161.6
[M+H-H2O]+ 273.069760 161.2
[M+HCOO]- 335.070701 179.6
[M+CH3COO]- 349.086351 193.0
[M+Na-2H]- 311.047166 166.6
[M]+ 290.07195142 161.4
[M]- 290.07304858 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