CID 3164166

4-hydroxy-4-methylpent-2-ynoic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
CC(C)(C#CC(=O)O)O
InChI
InChI=1S/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)
InChIKey
SSMODACYDJLXEK-UHFFFAOYSA-N
Compound name
4-hydroxy-4-methylpent-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

128.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 125.0
[M+Na]+ 151.03657 133.7
[M+NH4]+ 146.08117 127.9
[M+K]+ 167.01051 128.0
[M-H]- 127.04007 114.4
[M+Na-2H]- 149.02202 124.7
[M]+ 128.04680 122.1
[M]- 128.04790 122.1
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