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]+ 203.14305 148.3
[M+Na]+ 225.12499 153.8
[M-H]- 201.12849 151.2
[M+NH4]+ 220.16959 167.3
[M+K]+ 241.09893 150.9
[M+H-H2O]+ 185.13303 142.1
[M+HCOO]- 247.13397 169.9
[M+CH3COO]- 261.14962 187.8
[M+Na-2H]- 223.11044 151.4
[M]+ 202.13522 148.8
[M]- 202.13632 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.