CID 37590

1-hydroxy-3-methylbutan-2-one

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

246
Patents

102.06808 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.07536 120.1
[M+Na]+ 125.05730 129.7
[M+NH4]+ 120.10190 127.7
[M+K]+ 141.03124 125.9
[M-H]- 101.06080 118.6
[M+Na-2H]- 123.04275 123.1
[M]+ 102.06753 120.7
[M]- 102.06863 120.7
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