CID 18027

Heptadecan-2-one

Structural Information

Molecular Formula
C17H34O
SMILES
CCCCCCCCCCCCCCCC(=O)C
InChI
InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3
InChIKey
TVTCXPXLRKTHAU-UHFFFAOYSA-N
Compound name
heptadecan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

994
Patents

254.26097 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.26825 171.3
[M+Na]+ 277.25019 174.1
[M-H]- 253.25369 169.7
[M+NH4]+ 272.29479 188.6
[M+K]+ 293.22413 171.3
[M+H-H2O]+ 237.25823 165.0
[M+HCOO]- 299.25917 191.0
[M+CH3COO]- 313.27482 202.4
[M+Na-2H]- 275.23564 171.3
[M]+ 254.26042 176.9
[M]- 254.26152 176.9
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