CID 66509487

2-(4-ethynyl-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C7H6N2O2
SMILES
C#CC1=CN(N=C1)CC(=O)O
InChI
InChI=1S/C7H6N2O2/c1-2-6-3-8-9(4-6)5-7(10)11/h1,3-4H,5H2,(H,10,11)
InChIKey
KPMSHBWJXMSMDG-UHFFFAOYSA-N
Compound name
2-(4-ethynylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

150.04292 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.050196 128.6
[M+Na]+ 173.032138 139.0
[M-H]- 149.035644 126.8
[M+NH4]+ 168.076743 145.6
[M+K]+ 189.006078 136.3
[M+H-H2O]+ 133.040180 115.4
[M+HCOO]- 195.041121 144.2
[M+CH3COO]- 209.056771 180.7
[M+Na-2H]- 171.017586 132.0
[M]+ 150.04237142 123.1
[M]- 150.04346858 123.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.