CID 236636

3783-38-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

153.04259 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 127.4
[M+Na]+ 176.03181 141.9
[M+NH4]+ 171.07641 135.6
[M+K]+ 192.00575 138.6
[M-H]- 152.03531 129.3
[M+Na-2H]- 174.01726 134.2
[M]+ 153.04204 129.9
[M]- 153.04314 129.9
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