CID 85180

Methyl nicotinate 1-oxide

Structural Information

Molecular Formula
C7H7NO3
SMILES
COC(=O)C1=C[N+](=CC=C1)[O-]
InChI
InChI=1S/C7H7NO3/c1-11-7(9)6-3-2-4-8(10)5-6/h2-5H,1H3
InChIKey
RVBKAFFMAQAFGK-UHFFFAOYSA-N
Compound name
methyl 1-oxidopyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

153.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 128.2
[M+Na]+ 176.031808 136.8
[M-H]- 152.035314 129.7
[M+NH4]+ 171.076413 147.1
[M+K]+ 192.005748 131.3
[M+H-H2O]+ 136.039850 127.1
[M+HCOO]- 198.040791 151.2
[M+CH3COO]- 212.056441 164.3
[M+Na-2H]- 174.017256 137.0
[M]+ 153.04204142 127.4
[M]- 153.04313858 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe