CID 99932

56071-25-1

Structural Information

Molecular Formula
C19H18O3
SMILES
CC1=CC2=C(C=C1)OCCC(=CC3=CC=C(C=C3)OC)C2=O
InChI
InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3
InChIKey
IKYXQDNXJYSFSA-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)methylidene]-7-methyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.12558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.132856 165.8
[M+Na]+ 317.114798 172.5
[M-H]- 293.118304 175.1
[M+NH4]+ 312.159403 180.3
[M+K]+ 333.088738 173.7
[M+H-H2O]+ 277.122840 160.1
[M+HCOO]- 339.123781 185.0
[M+CH3COO]- 353.139431 177.4
[M+Na-2H]- 315.100246 170.0
[M]+ 294.12503142 164.4
[M]- 294.12612858 164.4
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.