CID 116363

2,4-heptadecanedione

Structural Information

Molecular Formula
C17H32O2
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)C
InChI
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3
InChIKey
VZRNDOSIHXJXCH-UHFFFAOYSA-N
Compound name
heptadecane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

268.24023 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.24751 173.2
[M+Na]+ 291.22945 176.0
[M-H]- 267.23295 171.7
[M+NH4]+ 286.27405 189.7
[M+K]+ 307.20339 173.6
[M+H-H2O]+ 251.23749 166.9
[M+HCOO]- 313.23843 192.3
[M+CH3COO]- 327.25408 204.1
[M+Na-2H]- 289.21490 171.9
[M]+ 268.23968 178.9
[M]- 268.24078 178.9
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