CID 4328174

1-(4-chlorobenzyl)-3-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂

SMILES

CC1=NN(C(=C1)C(=O)O)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H11ClN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)

InChIKey

PICZPZQVRBKDDZ-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 250.0509 Da
Monoisotopic Mass: 2.7
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]+	251.058176	152.7
[M+Na]+	273.040118	163.1
[M-H]-	249.043624	156.2
[M+NH4]+	268.084723	169.5
[M+K]+	289.014058	157.9
[M+H-H2O]+	233.048160	145.5
[M+HCOO]-	295.049101	169.4
[M+CH3COO]-	309.064751	190.0
[M+Na-2H]-	271.025566	155.0
[M]+	250.05035142	155.7
[M]-	250.05144858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe