CID 99932

1-benzoxepin-5(2h)-one, 3,4-dihydro-4-((4-methoxyphenyl)methylene)-7-methyl-

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]+ 295.13286 165.8
[M+Na]+ 317.11480 172.5
[M-H]- 293.11830 175.1
[M+NH4]+ 312.15940 180.3
[M+K]+ 333.08874 173.7
[M+H-H2O]+ 277.12284 160.1
[M+HCOO]- 339.12378 185.0
[M+CH3COO]- 353.13943 177.4
[M+Na-2H]- 315.10025 170.0
[M]+ 294.12503 164.4
[M]- 294.12613 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.