CID 589702

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

Structural Information

Molecular Formula
C4H3ClN2O2
SMILES
C1=NNC(=C1Cl)C(=O)O
InChI
InChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKey
ZOLUACWHRMUETA-UHFFFAOYSA-N
Compound name
4-chloro-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

227
Patents

145.98831 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.99559 123.8
[M+Na]+ 168.97753 133.9
[M-H]- 144.98103 122.5
[M+NH4]+ 164.02213 143.7
[M+K]+ 184.95147 130.4
[M+H-H2O]+ 128.98557 118.4
[M+HCOO]- 190.98651 140.0
[M+CH3COO]- 205.00216 165.5
[M+Na-2H]- 166.96298 128.7
[M]+ 145.98776 123.3
[M]- 145.98886 123.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe