CID 5463905

3-benzyl-4-heptanone

Structural Information

Molecular Formula
C14H20O
SMILES
CCCC(=O)C(CC)CC1=CC=CC=C1
InChI
InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKey
CGTCWTIGDNJZOX-UHFFFAOYSA-N
Compound name
3-benzylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

133
Patents

204.15141 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 149.6
[M+Na]+ 227.14063 161.5
[M+NH4]+ 222.18523 158.0
[M+K]+ 243.11457 154.3
[M-H]- 203.14413 151.8
[M+Na-2H]- 225.12608 155.9
[M]+ 204.15086 151.9
[M]- 204.15196 151.9
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