CID 77259

2,6-dihydroxy-2,6-dimethylheptan-4-one

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(C)(CC(=O)CC(C)(C)O)O
InChI
InChI=1S/C9H18O3/c1-8(2,11)5-7(10)6-9(3,4)12/h11-12H,5-6H2,1-4H3
InChIKey
GSKOWRJEBKQTKZ-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-2,6-dimethylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

363
Patents

174.1256 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 140.3
[M+Na]+ 197.11482 146.3
[M-H]- 173.11832 137.9
[M+NH4]+ 192.15942 159.4
[M+K]+ 213.08876 145.6
[M+H-H2O]+ 157.12286 137.0
[M+HCOO]- 219.12380 156.9
[M+CH3COO]- 233.13945 177.6
[M+Na-2H]- 195.10027 145.2
[M]+ 174.12505 140.9
[M]- 174.12615 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe