CID 5354492

644-34-8

Structural Information

Molecular Formula
C16H12O3
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+
InChIKey
ATKADZVINWFQOE-SOFGYWHQSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

41
Patents

252.07864 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.085916 155.5
[M+Na]+ 275.067858 163.1
[M-H]- 251.071364 164.3
[M+NH4]+ 270.112463 172.3
[M+K]+ 291.041798 161.3
[M+H-H2O]+ 235.075900 149.0
[M+HCOO]- 297.076841 176.6
[M+CH3COO]- 311.092491 168.5
[M+Na-2H]- 273.053306 161.4
[M]+ 252.07809142 157.2
[M]- 252.07918858 157.2
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