CID 12429748

3-hydroxy-3-methylpent-4-enoic acid

Structural Information

Molecular Formula
C6H10O3
SMILES
CC(CC(=O)O)(C=C)O
InChI
InChI=1S/C6H10O3/c1-3-6(2,9)4-5(7)8/h3,9H,1,4H2,2H3,(H,7,8)
InChIKey
JZWQNRBDWROLMD-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

130.06299 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.07027 126.1
[M+Na]+ 153.05221 133.3
[M-H]- 129.05571 123.9
[M+NH4]+ 148.09681 146.8
[M+K]+ 169.02615 132.2
[M+H-H2O]+ 113.06025 122.7
[M+HCOO]- 175.06119 145.5
[M+CH3COO]- 189.07684 167.0
[M+Na-2H]- 151.03766 131.7
[M]+ 130.06244 125.4
[M]- 130.06354 125.4
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