CID 68731245

1134777-22-2

Structural Information

Molecular Formula
C8H8ClNO3
SMILES
COC(=O)C1=CC(=C(N=C1)CO)Cl
InChI
InChI=1S/C8H8ClNO3/c1-13-8(12)5-2-6(9)7(4-11)10-3-5/h2-3,11H,4H2,1H3
InChIKey
CZCOMAQHRVALHU-UHFFFAOYSA-N
Compound name
methyl 5-chloro-6-(hydroxymethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

201.01927 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.026546 136.6
[M+Na]+ 224.008488 146.6
[M-H]- 200.011994 138.2
[M+NH4]+ 219.053093 155.1
[M+K]+ 239.982428 143.5
[M+H-H2O]+ 184.016530 131.4
[M+HCOO]- 246.017471 154.1
[M+CH3COO]- 260.033121 179.8
[M+Na-2H]- 221.993936 142.0
[M]+ 201.01872142 140.4
[M]- 201.01981858 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