CID 5374397

2-pentanone, 3-(phenylmethylene)-

Structural Information

Molecular Formula
C12H14O
SMILES
CC/C(=C\C1=CC=CC=C1)/C(=O)C
InChI
InChI=1S/C12H14O/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+
InChIKey
QQKHASOJMBEMJE-FMIVXFBMSA-N
Compound name
(3E)-3-benzylidenepentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

174.10446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 138.8
[M+Na]+ 197.093678 145.2
[M-H]- 173.097184 142.2
[M+NH4]+ 192.138283 159.0
[M+K]+ 213.067618 142.8
[M+H-H2O]+ 157.101720 133.1
[M+HCOO]- 219.102661 161.1
[M+CH3COO]- 233.118311 181.7
[M+Na-2H]- 195.079126 143.1
[M]+ 174.10391142 138.6
[M]- 174.10500858 138.6
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