CID 12456339

4-methylpent-2-ynoic acid

Structural Information

Molecular Formula
C6H8O2
SMILES
CC(C)C#CC(=O)O
InChI
InChI=1S/C6H8O2/c1-5(2)3-4-6(7)8/h5H,1-2H3,(H,7,8)
InChIKey
RQIRASYNLSFTIG-UHFFFAOYSA-N
Compound name
4-methylpent-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

112.05243 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.059706 122.9
[M+Na]+ 135.041648 132.2
[M-H]- 111.045154 121.8
[M+NH4]+ 130.086253 142.8
[M+K]+ 151.015588 131.1
[M+H-H2O]+ 95.049690 113.0
[M+HCOO]- 157.050631 138.7
[M+CH3COO]- 171.066281 175.9
[M+Na-2H]- 133.027096 126.5
[M]+ 112.05188142 117.3
[M]- 112.05297858 117.3
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

patents stripe