CID 12236545

8-methoxy-3,4-dihydrobenzo[b]oxepin-5(2h)-one

Structural Information

Molecular Formula
C11H12O3
SMILES
COC1=CC2=C(C=C1)C(=O)CCCO2
InChI
InChI=1S/C11H12O3/c1-13-8-4-5-9-10(12)3-2-6-14-11(9)7-8/h4-5,7H,2-3,6H2,1H3
InChIKey
JZQSNXSAQQFZFS-UHFFFAOYSA-N
Compound name
8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

192.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 138.2
[M+Na]+ 215.06786 149.4
[M+NH4]+ 210.11246 146.3
[M+K]+ 231.04180 144.9
[M-H]- 191.07136 141.5
[M+Na-2H]- 213.05331 143.6
[M]+ 192.07809 140.7
[M]- 192.07919 140.7
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

patents stripe