CID 58247778

900799-89-5

Structural Information

Molecular Formula
C7H6ClNO3
SMILES
C1=C(C=C(N=C1CO)Cl)C(=O)O
InChI
InChI=1S/C7H6ClNO3/c8-6-2-4(7(11)12)1-5(3-10)9-6/h1-2,10H,3H2,(H,11,12)
InChIKey
XJPGPQOESPWFKD-UHFFFAOYSA-N
Compound name
2-chloro-6-(hydroxymethyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

187.00362 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.010896 132.4
[M+Na]+ 209.992838 142.3
[M-H]- 185.996344 132.7
[M+NH4]+ 205.037443 150.6
[M+K]+ 225.966778 138.6
[M+H-H2O]+ 170.000880 127.7
[M+HCOO]- 232.001821 148.7
[M+CH3COO]- 246.017471 175.0
[M+Na-2H]- 207.978286 137.8
[M]+ 187.00307142 134.0
[M]- 187.00416858 134.0
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