CID 10797909

154586-80-8

Structural Information

Molecular Formula
C9H9NO4
SMILES
COC(=O)C1=NC=C(C=C1)CC(=O)O
InChI
InChI=1S/C9H9NO4/c1-14-9(13)7-3-2-6(5-10-7)4-8(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey
XWJOLQAIRZCNNT-UHFFFAOYSA-N
Compound name
2-(6-methoxycarbonyl-3-pyridinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

195.05316 Da
Monoisotopic Mass

0.5
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

No literature data available for this compound.

Patent stripe

patents stripe