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

236
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 130.8
[M+Na]+ 177.02706 140.0
[M+NH4]+ 172.07166 136.2
[M+K]+ 193.00100 139.3
[M-H]- 153.03056 128.1
[M+Na-2H]- 175.01251 133.6
[M]+ 154.03729 130.8
[M]- 154.03839 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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