CID 2764223

4399-77-3

Structural Information

Molecular Formula

C₁₃H₁₀ClNO₃

SMILES

C1=CC=C(C(=C1)CN2C=C(C=CC2=O)C(=O)O)Cl

InChI

InChI=1S/C13H10ClNO3/c14-11-4-2-1-3-9(11)7-15-8-10(13(17)18)5-6-12(15)16/h1-6,8H,7H2,(H,17,18)

InChIKey

UTHKVSFOOCIQAL-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 263.0349 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.04218	154.2
[M+Na]+	286.02412	169.9
[M+NH4]+	281.06872	161.8
[M+K]+	301.99806	162.9
[M-H]-	262.02762	157.1
[M+Na-2H]-	284.00957	162.7
[M]+	263.03435	157.6
[M]-	263.03545	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe