CID 766904

Brn 3614954

Structural Information

Molecular Formula
C16H13ClO3
SMILES
C1COC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3Cl)OC1
InChI
InChI=1S/C16H13ClO3/c17-13-5-2-1-4-12(13)16(18)11-6-7-14-15(10-11)20-9-3-8-19-14/h1-2,4-7,10H,3,8-9H2
InChIKey
GIMVFKAIWNRTJH-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05533 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06261 165.4
[M+Na]+ 311.04455 179.0
[M+NH4]+ 306.08915 173.7
[M+K]+ 327.01849 172.8
[M-H]- 287.04805 172.1
[M+Na-2H]- 309.03000 172.2
[M]+ 288.05478 169.7
[M]- 288.05588 169.7
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.