CID 19620033

1006452-71-6

Structural Information

Molecular Formula

C₁₁H₉ClN₂O₂

SMILES

C1=CC(=CC=C1CN2C=C(C=N2)C(=O)O)Cl

InChI

InChI=1S/C11H9ClN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16)

InChIKey

IKIIMRKHGIWFEP-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 236.03525 Da
Monoisotopic Mass: 2.0
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]+	237.04253	148.9
[M+Na]+	259.02447	162.7
[M+NH4]+	254.06907	156.4
[M+K]+	274.99841	158.1
[M-H]-	235.02797	150.6
[M+Na-2H]-	257.00992	156.2
[M]+	236.03470	151.5
[M]-	236.03580	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe