CID 66509408

2044835-02-9

Structural Information

Molecular Formula
C7H6N2O2
SMILES
CN1C=CC(=N1)C#CC(=O)O
InChI
InChI=1S/C7H6N2O2/c1-9-5-4-6(8-9)2-3-7(10)11/h4-5H,1H3,(H,10,11)
InChIKey
NRMQEJDZSIUKIU-UHFFFAOYSA-N
Compound name
3-(1-methylpyrazol-3-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

150.04292 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.050196 129.3
[M+Na]+ 173.032138 139.9
[M-H]- 149.035644 127.6
[M+NH4]+ 168.076743 146.5
[M+K]+ 189.006078 137.3
[M+H-H2O]+ 133.040180 116.2
[M+HCOO]- 195.041121 145.0
[M+CH3COO]- 209.056771 179.5
[M+Na-2H]- 171.017586 132.7
[M]+ 150.04237142 123.7
[M]- 150.04346858 123.7
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.