CID 6027769

3-benzylidene-4-heptanone

Structural Information

Molecular Formula
C14H18O
SMILES
CCCC(=O)/C(=C/C1=CC=CC=C1)/CC
InChI
InChI=1S/C14H18O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3/b13-11+
InChIKey
YOFZPPBYHUNSNX-ACCUITESSA-N
Compound name
(3E)-3-benzylideneheptan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

202.13577 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.143046 148.3
[M+Na]+ 225.124988 153.8
[M-H]- 201.128494 151.2
[M+NH4]+ 220.169593 167.3
[M+K]+ 241.098928 150.9
[M+H-H2O]+ 185.133030 142.1
[M+HCOO]- 247.133971 169.9
[M+CH3COO]- 261.149621 187.8
[M+Na-2H]- 223.110436 151.4
[M]+ 202.13522142 148.8
[M]- 202.13631858 148.8
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.