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]+ 151.05020 128.6
[M+Na]+ 173.03214 139.0
[M-H]- 149.03564 126.8
[M+NH4]+ 168.07674 145.6
[M+K]+ 189.00608 136.3
[M+H-H2O]+ 133.04018 115.4
[M+HCOO]- 195.04112 144.2
[M+CH3COO]- 209.05677 180.7
[M+Na-2H]- 171.01759 132.0
[M]+ 150.04237 123.1
[M]- 150.04347 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.