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
6
Annotation Hits

0
References

139
Patents

204.15141 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 149.7
[M+Na]+ 227.140628 154.7
[M-H]- 203.144134 152.5
[M+NH4]+ 222.185233 168.6
[M+K]+ 243.114568 152.5
[M+H-H2O]+ 187.148670 143.3
[M+HCOO]- 249.149611 171.0
[M+CH3COO]- 263.165261 189.3
[M+Na-2H]- 225.126076 152.7
[M]+ 204.15086142 150.9
[M]- 204.15195858 150.9
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