CID 81923

3,5-heptanedione

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC(=O)CC(=O)CC
InChI
InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3
InChIKey
DGCTVLNZTFDPDJ-UHFFFAOYSA-N
Compound name
heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

5488
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 126.6
[M+Na]+ 151.072938 133.6
[M-H]- 127.076444 127.0
[M+NH4]+ 146.117543 148.7
[M+K]+ 167.046878 133.8
[M+H-H2O]+ 111.080980 122.2
[M+HCOO]- 173.081921 149.0
[M+CH3COO]- 187.097571 174.0
[M+Na-2H]- 149.058386 130.8
[M]+ 128.08317142 128.5
[M]- 128.08426858 128.5
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