CID 290697

3-(methoxycarbonyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
COC(=O)C1=C(N=CC=C1)C(=O)O
InChI
InChI=1S/C8H7NO4/c1-13-8(12)5-3-2-4-9-6(5)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey
PRENKBUQKMUCHQ-UHFFFAOYSA-N
Compound name
3-methoxycarbonylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

181.0375 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.8
[M+Na]+ 204.02672 142.0
[M-H]- 180.03022 135.2
[M+NH4]+ 199.07132 151.6
[M+K]+ 220.00066 141.3
[M+H-H2O]+ 164.03476 127.5
[M+HCOO]- 226.03570 155.2
[M+CH3COO]- 240.05135 177.0
[M+Na-2H]- 202.01217 139.0
[M]+ 181.03695 135.4
[M]- 181.03805 135.4
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