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]+ 137.03456 126.5
[M+Na]+ 159.01650 137.0
[M-H]- 135.02000 123.7
[M+NH4]+ 154.06110 143.4
[M+K]+ 174.99044 133.8
[M+H-H2O]+ 119.02454 113.8
[M+HCOO]- 181.02548 141.1
[M+CH3COO]- 195.04113 175.7
[M+Na-2H]- 157.00195 129.9
[M]+ 136.02673 119.0
[M]- 136.02783 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.