CID 14576144

123344-96-7

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂

SMILES

C1CC2=C(C1)N(N=C2C(=O)O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C13H11ClN2O2/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(15-16)13(17)18/h4-7H,1-3H2,(H,17,18)

InChIKey

MSXZRDOCGJCRLQ-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.0509 Da
Monoisotopic Mass: 3.1
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]+	263.058176	157.8
[M+Na]+	285.040118	167.9
[M-H]-	261.043624	162.2
[M+NH4]+	280.084723	176.6
[M+K]+	301.014058	162.5
[M+H-H2O]+	245.048160	151.0
[M+HCOO]-	307.049101	173.2
[M+CH3COO]-	321.064751	170.1
[M+Na-2H]-	283.025566	158.5
[M]+	262.05035142	159.4
[M]-	262.05144858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe