CID 23732

Heptane-2,4-dione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5871
Patents

128.08372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 127.7
[M+Na]+ 151.07294 137.5
[M+NH4]+ 146.11754 135.0
[M+K]+ 167.04688 132.8
[M-H]- 127.07644 126.4
[M+Na-2H]- 149.05839 130.7
[M]+ 128.08317 128.4
[M]- 128.08427 128.4
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