CID 5345979

37620-38-5

Structural Information

Molecular Formula
C17H14O3
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H14O3/c1-12-2-6-14(7-3-12)15(18)8-4-13-5-9-16-17(10-13)20-11-19-16/h2-10H,11H2,1H3/b8-4+
InChIKey
JWGMSRAHCNKMBC-XBXARRHUSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

266.0943 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10158 160.3
[M+Na]+ 289.08352 168.3
[M-H]- 265.08702 169.3
[M+NH4]+ 284.12812 176.8
[M+K]+ 305.05746 166.3
[M+H-H2O]+ 249.09156 153.8
[M+HCOO]- 311.09250 181.0
[M+CH3COO]- 325.10815 173.2
[M+Na-2H]- 287.06897 165.0
[M]+ 266.09375 162.7
[M]- 266.09485 162.7
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