CID 8078898

187998-36-3

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂

SMILES

CC(C)C1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)O

InChI

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

InChIKey

WZXHVMZFVCBILW-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 264.06656 Da
Monoisotopic Mass: 3.2
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	156.9
[M+Na]+	287.055778	166.5
[M-H]-	263.059284	160.3
[M+NH4]+	282.100383	173.0
[M+K]+	303.029718	161.6
[M+H-H2O]+	247.063820	149.7
[M+HCOO]-	309.064761	172.2
[M+CH3COO]-	323.080411	193.9
[M+Na-2H]-	285.041226	157.5
[M]+	264.06601142	159.7
[M]-	264.06710858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe