CID 314992

5-(methoxycarbonyl)pyridine-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

815
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

literature stripe

Patent stripe

patents stripe