CID 16777743

1-(4-chlorophenyl)-1h,4h,5h,6h,7h,8h-cyclohepta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₅H₁₅ClN₂O₂

SMILES

C1CCC2=C(CC1)N(N=C2C(=O)O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H15ClN2O2/c16-10-6-8-11(9-7-10)18-13-5-3-1-2-4-12(13)14(17-18)15(19)20/h6-9H,1-5H2,(H,19,20)

InChIKey

QJXQZYAWDBLXFU-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.0822 Da
Monoisotopic Mass: 4.1
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]+	291.089476	163.3
[M+Na]+	313.071418	171.2
[M-H]-	289.074924	168.0
[M+NH4]+	308.116023	178.3
[M+K]+	329.045358	169.4
[M+H-H2O]+	273.079460	155.2
[M+HCOO]-	335.080401	175.8
[M+CH3COO]-	349.096051	173.8
[M+Na-2H]-	311.056866	164.8
[M]+	290.08165142	160.3
[M]-	290.08274858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.