CID 113606

5-ethylpyridine-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
CCC1=CC(=C(N=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
InChIKey
MTAVBTGOXNGCJR-UHFFFAOYSA-N
Compound name
5-ethylpyridine-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

621
Patents

195.05316 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.4
[M+Na]+ 218.04238 146.7
[M-H]- 194.04588 138.6
[M+NH4]+ 213.08698 155.2
[M+K]+ 234.01632 144.8
[M+H-H2O]+ 178.05042 132.4
[M+HCOO]- 240.05136 157.9
[M+CH3COO]- 254.06701 179.4
[M+Na-2H]- 216.02783 141.9
[M]+ 195.05261 139.0
[M]- 195.05371 139.0
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