CID 5709372

6552-66-5

Structural Information

Molecular Formula
C17H16O2
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H16O2/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+
InChIKey
IFJLNOXFRRHOQD-KPKJPENVSA-N
Compound name
(E)-3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

252.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12232 157.5
[M+Na]+ 275.10426 165.0
[M-H]- 251.10776 164.3
[M+NH4]+ 270.14886 174.6
[M+K]+ 291.07820 160.9
[M+H-H2O]+ 235.11230 150.0
[M+HCOO]- 297.11324 180.8
[M+CH3COO]- 311.12889 195.9
[M+Na-2H]- 273.08971 161.4
[M]+ 252.11449 159.2
[M]- 252.11559 159.2
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