CID 129802468

4-ethynyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H4N2O2
SMILES
C#CC1=C(NN=C1)C(=O)O
InChI
InChI=1S/C6H4N2O2/c1-2-4-3-7-8-5(4)6(9)10/h1,3H,(H,7,8)(H,9,10)
InChIKey
KWMUZYMGTHUPLI-UHFFFAOYSA-N
Compound name
4-ethynyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.02728 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.034556 126.5
[M+Na]+ 159.016498 137.0
[M-H]- 135.020004 123.7
[M+NH4]+ 154.061103 143.4
[M+K]+ 174.990438 133.8
[M+H-H2O]+ 119.024540 113.8
[M+HCOO]- 181.025481 141.1
[M+CH3COO]- 195.041131 175.7
[M+Na-2H]- 157.001946 129.9
[M]+ 136.02673142 119.0
[M]- 136.02782858 119.0
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

No patent data available for this compound.