CID 4385187

3-amino-4-chloro-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₄H₄ClN₃O₂

SMILES

C1(=C(NN=C1N)C(=O)O)Cl

InChI

InChI=1S/C4H4ClN3O2/c5-1-2(4(9)10)7-8-3(1)6/h(H,9,10)(H3,6,7,8)

InChIKey

MWZRQELJATZCTO-UHFFFAOYSA-N

Compound name

3-amino-4-chloro-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 160.9992 Da
Monoisotopic Mass: 0.4
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]+	162.006476	128.4
[M+Na]+	183.988418	138.5
[M-H]-	159.991924	127.0
[M+NH4]+	179.033023	147.3
[M+K]+	199.962358	134.6
[M+H-H2O]+	143.996460	122.9
[M+HCOO]-	205.997401	145.0
[M+CH3COO]-	220.013051	171.1
[M+Na-2H]-	181.973866	131.9
[M]+	160.99865142	126.6
[M]-	160.99974858	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe