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

20
Patents

187.00362 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01090 132.4
[M+Na]+ 209.99284 142.3
[M-H]- 185.99634 132.7
[M+NH4]+ 205.03744 150.6
[M+K]+ 225.96678 138.6
[M+H-H2O]+ 170.00088 127.7
[M+HCOO]- 232.00182 148.7
[M+CH3COO]- 246.01747 175.0
[M+Na-2H]- 207.97829 137.8
[M]+ 187.00307 134.0
[M]- 187.00417 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