CID 16205535

84824-91-9

Structural Information

Molecular Formula
C8H8NO4
SMILES
C[N+]1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO4/c1-9-3-5(7(10)11)2-6(4-9)8(12)13/h2-4H,1H3,(H-,10,11,12,13)/p+1
InChIKey
IVHXFHPNLJISPX-UHFFFAOYSA-O
Compound name
1-methylpyridin-1-ium-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

182.04533 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.052606 134.5
[M+Na]+ 205.034548 143.1
[M-H]- 181.038054 135.2
[M+NH4]+ 200.079153 151.5
[M+K]+ 221.008488 135.9
[M+H-H2O]+ 165.042590 131.6
[M+HCOO]- 227.043531 154.1
[M+CH3COO]- 241.059181 168.9
[M+Na-2H]- 203.019996 141.0
[M]+ 182.04478142 133.3
[M]- 182.04587858 133.3
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

No patent data available for this compound.