CID 83671

3,4-heptanedione

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1180
Patents

128.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.6
[M+Na]+ 151.07294 133.6
[M-H]- 127.07644 127.0
[M+NH4]+ 146.11754 148.7
[M+K]+ 167.04688 133.8
[M+H-H2O]+ 111.08098 122.2
[M+HCOO]- 173.08192 149.0
[M+CH3COO]- 187.09757 174.0
[M+Na-2H]- 149.05839 130.8
[M]+ 128.08317 128.5
[M]- 128.08427 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