CID 6449500

Brn 4519397

Structural Information

Molecular Formula
C21H22O3
SMILES
CC1=CC(=C2C(=C1C)OCC/C(=C/C3=CC=C(C=C3)OC)/C2=O)C
InChI
InChI=1S/C21H22O3/c1-13-11-14(2)19-20(22)17(9-10-24-21(19)15(13)3)12-16-5-7-18(23-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3/b17-12-
InChIKey
TUPADJLQVBXVPH-ATVHPVEESA-N
Compound name
(4Z)-4-[(4-methoxyphenyl)methylidene]-6,8,9-trimethyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1569 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16418 178.5
[M+Na]+ 345.14612 191.9
[M+NH4]+ 340.19072 185.8
[M+K]+ 361.12006 185.1
[M-H]- 321.14962 184.0
[M+Na-2H]- 343.13157 184.0
[M]+ 322.15635 182.2
[M]- 322.15745 182.2
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.