CID 26204

5-methylhexane-2,3-dione

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)CC(=O)C(=O)C
InChI
InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3
InChIKey
PQCLJXVUAWLNSV-UHFFFAOYSA-N
Compound name
5-methylhexane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

988
Patents

128.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 126.4
[M+Na]+ 151.072938 133.2
[M-H]- 127.076444 126.9
[M+NH4]+ 146.117543 148.5
[M+K]+ 167.046878 133.9
[M+H-H2O]+ 111.080980 122.2
[M+HCOO]- 173.081921 147.9
[M+CH3COO]- 187.097571 174.9
[M+Na-2H]- 149.058386 129.4
[M]+ 128.08317142 127.7
[M]- 128.08426858 127.7
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