CID 81844

2-octadecanone

Structural Information

Molecular Formula
C18H36O
SMILES
CCCCCCCCCCCCCCCCC(=O)C
InChI
InChI=1S/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3
InChIKey
PJLJQAWUAPNCJC-UHFFFAOYSA-N
Compound name
octadecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5337
Patents

268.2766 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.283876 175.9
[M+Na]+ 291.265818 178.2
[M-H]- 267.269324 174.0
[M+NH4]+ 286.310423 192.6
[M+K]+ 307.239758 175.1
[M+H-H2O]+ 251.273860 169.3
[M+HCOO]- 313.274801 195.1
[M+CH3COO]- 327.290451 205.4
[M+Na-2H]- 289.251266 175.3
[M]+ 268.27605142 181.9
[M]- 268.27714858 181.9
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