CID 76595

3,3-dimethylpentane-2,4-dione

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(=O)C(C)(C)C(=O)C
InChI
InChI=1S/C7H12O2/c1-5(8)7(3,4)6(2)9/h1-4H3
InChIKey
SWGDHTSWHSSMLE-UHFFFAOYSA-N
Compound name
3,3-dimethylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

349
Patents

128.08372 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 124.9
[M+Na]+ 151.072938 132.5
[M-H]- 127.076444 125.7
[M+NH4]+ 146.117543 147.3
[M+K]+ 167.046878 133.1
[M+H-H2O]+ 111.080980 121.4
[M+HCOO]- 173.081921 145.9
[M+CH3COO]- 187.097571 174.3
[M+Na-2H]- 149.058386 130.0
[M]+ 128.08317142 126.5
[M]- 128.08426858 126.5
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