CID 83387266

4-cyano-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H5N3O2
SMILES
CN1C(=C(C=N1)C#N)C(=O)O
InChI
InChI=1S/C6H5N3O2/c1-9-5(6(10)11)4(2-7)3-8-9/h3H,1H3,(H,10,11)
InChIKey
QIHCZSZBUVTYKN-UHFFFAOYSA-N
Compound name
4-cyano-2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.03818 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.04546 129.5
[M+Na]+ 174.02740 139.8
[M+NH4]+ 169.07200 132.5
[M+K]+ 190.00134 134.6
[M-H]- 150.03090 121.1
[M+Na-2H]- 172.01285 131.2
[M]+ 151.03763 127.4
[M]- 151.03873 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.