CID 917484

4-[(4-chloro-3,5-dimethyl-1h-pyrazol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂

SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)O)C)Cl

InChI

InChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)

InChIKey

XVELFNFMFLZCEM-UHFFFAOYSA-N

Compound name

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 264.06656 Da
Monoisotopic Mass: 2.8
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]+	265.073836	157.1
[M+Na]+	287.055778	167.9
[M-H]-	263.059284	160.8
[M+NH4]+	282.100383	173.6
[M+K]+	303.029718	162.5
[M+H-H2O]+	247.063820	150.0
[M+HCOO]-	309.064761	173.4
[M+CH3COO]-	323.080411	194.2
[M+Na-2H]-	285.041226	158.1
[M]+	264.06601142	160.8
[M]-	264.06710858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe