CID 16767346

3-acetyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CC(=O)C1=NNC(=C1)C(=O)O
InChI
InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
InChIKey
HFBWRCZRDIVAMQ-UHFFFAOYSA-N
Compound name
3-acetyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

250
Patents

154.03784 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.04512 129.3
[M+Na]+ 177.02706 137.8
[M-H]- 153.03056 128.1
[M+NH4]+ 172.07166 147.9
[M+K]+ 193.00100 136.2
[M+H-H2O]+ 137.03510 123.1
[M+HCOO]- 199.03604 149.0
[M+CH3COO]- 213.05169 169.8
[M+Na-2H]- 175.01251 132.5
[M]+ 154.03729 128.0
[M]- 154.03839 128.0
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