CID 14271893

Unii-s5k9z6c3hr

Structural Information

Molecular Formula
C16H14ClNO5
SMILES
CC1=C(C(=C(C(=N1)CO)C(=O)O)C2=CC=CC=C2Cl)C(=O)OC
InChI
InChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21)
InChIKey
LVNJJYWFSCGLNZ-UHFFFAOYSA-N
Compound name
4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.05606 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06334 170.4
[M+Na]+ 358.04528 180.1
[M-H]- 334.04878 174.3
[M+NH4]+ 353.08988 182.8
[M+K]+ 374.01922 175.5
[M+H-H2O]+ 318.05332 163.7
[M+HCOO]- 380.05426 184.8
[M+CH3COO]- 394.06991 205.6
[M+Na-2H]- 356.03073 170.6
[M]+ 335.05551 175.8
[M]- 335.05661 175.8
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

No patent data available for this compound.