CID 8261

3-hydroxy-3-methyl-2-butanone

Structural Information

Molecular Formula
C5H10O2
SMILES
CC(=O)C(C)(C)O
InChI
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
InChIKey
BNDRWEVUODOUDW-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

3323
Patents

102.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.07536 118.9
[M+Na]+ 125.05730 126.7
[M-H]- 101.06080 118.4
[M+NH4]+ 120.10190 141.7
[M+K]+ 141.03124 127.0
[M+H-H2O]+ 85.065340 115.7
[M+HCOO]- 147.06628 139.7
[M+CH3COO]- 161.08193 165.6
[M+Na-2H]- 123.04275 125.6
[M]+ 102.06753 119.0
[M]- 102.06863 119.0
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