CID 589707

400756-39-0

Structural Information

Molecular Formula

C₆H₇ClN₂O₂

SMILES

CCN1C(=C(C=N1)Cl)C(=O)O

InChI

InChI=1S/C6H7ClN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)

InChIKey

ZGZXVMWVZJUGBM-UHFFFAOYSA-N

Compound name

4-chloro-1-ethylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 174.0196 Da
Monoisotopic Mass: 1.0
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]+	175.026876	131.8
[M+Na]+	197.008818	142.5
[M-H]-	173.012324	132.1
[M+NH4]+	192.053423	151.7
[M+K]+	212.982758	139.4
[M+H-H2O]+	157.016860	126.2
[M+HCOO]-	219.017801	148.9
[M+CH3COO]-	233.033451	175.2
[M+Na-2H]-	194.994266	135.6
[M]+	174.01905142	134.4
[M]-	174.02014858	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe