CID 3594444

6-(ethoxycarbonyl)picolinic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
CCOC(=O)C1=CC=CC(=N1)C(=O)O
InChI
InChI=1S/C9H9NO4/c1-2-14-9(13)7-5-3-4-6(10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
MFCXAUVIKVGIFK-UHFFFAOYSA-N
Compound name
6-ethoxycarbonylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

195.05316 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.4
[M+Na]+ 218.042378 146.3
[M-H]- 194.045884 139.7
[M+NH4]+ 213.086983 155.7
[M+K]+ 234.016318 145.3
[M+H-H2O]+ 178.050420 132.0
[M+HCOO]- 240.051361 159.6
[M+CH3COO]- 254.067011 180.0
[M+Na-2H]- 216.027826 143.2
[M]+ 195.05261142 140.4
[M]- 195.05370858 140.4
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