CID 3535707

14678-90-1

Structural Information

Molecular Formula

C₁₀H₈ClN₃O₂

SMILES

C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)N)Cl

InChI

InChI=1S/C10H8ClN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)

InChIKey

CDLPWFKSJDWMSQ-UHFFFAOYSA-N

Compound name

5-amino-1-(4-chlorophenyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 237.0305 Da
Monoisotopic Mass: 2.2
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]+	238.03778	148.5
[M+Na]+	260.01972	158.8
[M-H]-	236.02322	151.8
[M+NH4]+	255.06432	165.1
[M+K]+	275.99366	153.7
[M+H-H2O]+	220.02776	141.4
[M+HCOO]-	282.02870	166.3
[M+CH3COO]-	296.04435	188.4
[M+Na-2H]-	258.00517	151.3
[M]+	237.02995	149.1
[M]-	237.03105	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe