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: 36
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]+	237.042526	148.3
[M+Na]+	259.024468	158.2
[M-H]-	235.027974	151.5
[M+NH4]+	254.069073	165.3
[M+K]+	274.998408	153.2
[M+H-H2O]+	219.032510	141.0
[M+HCOO]-	281.033451	165.3
[M+CH3COO]-	295.049101	185.8
[M+Na-2H]-	257.009916	151.8
[M]+	236.03470142	150.5
[M]-	236.03579858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe