CID 18829

4-hydroxy-3-methylbutan-2-one

Structural Information

Molecular Formula
C5H10O2
SMILES
CC(CO)C(=O)C
InChI
InChI=1S/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3
InChIKey
VVSRECWZBBJOTG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

839
Patents

102.06808 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.075356 119.9
[M+Na]+ 125.057298 127.0
[M-H]- 101.060804 119.2
[M+NH4]+ 120.101903 142.4
[M+K]+ 141.031238 127.4
[M+H-H2O]+ 85.065340 116.1
[M+HCOO]- 147.066281 141.2
[M+CH3COO]- 161.081931 166.2
[M+Na-2H]- 123.042746 124.6
[M]+ 102.06753142 119.8
[M]- 102.06862858 119.8
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