CID 540017

1-cyclododecylpropan-2-one

Structural Information

Molecular Formula
C15H28O
SMILES
CC(=O)CC1CCCCCCCCCCC1
InChI
InChI=1S/C15H28O/c1-14(16)13-15-11-9-7-5-3-2-4-6-8-10-12-15/h15H,2-13H2,1H3
InChIKey
ZCZOHUITGLSWGS-UHFFFAOYSA-N
Compound name
1-cyclododecylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.21402 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.22130 156.0
[M+Na]+ 247.20324 156.6
[M-H]- 223.20674 155.4
[M+NH4]+ 242.24784 170.8
[M+K]+ 263.17718 155.7
[M+H-H2O]+ 207.21128 152.8
[M+HCOO]- 269.21222 170.9
[M+CH3COO]- 283.22787 184.8
[M+Na-2H]- 245.18869 155.3
[M]+ 224.21347 145.5
[M]- 224.21457 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.