CID 66509424

4-ethynyl-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H6N2O2
SMILES
CN1C=C(C(=N1)C(=O)O)C#C
InChI
InChI=1S/C7H6N2O2/c1-3-5-4-9(2)8-6(5)7(10)11/h1,4H,2H3,(H,10,11)
InChIKey
PGGPTANNQMAHLS-UHFFFAOYSA-N
Compound name
4-ethynyl-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

150.04292 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.050196 128.0
[M+Na]+ 173.032138 139.2
[M-H]- 149.035644 126.6
[M+NH4]+ 168.076743 145.3
[M+K]+ 189.006078 136.6
[M+H-H2O]+ 133.040180 115.2
[M+HCOO]- 195.041121 143.6
[M+CH3COO]- 209.056771 181.8
[M+Na-2H]- 171.017586 130.9
[M]+ 150.04237142 122.9
[M]- 150.04346858 122.9
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

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