CID 12236545

98232-51-0

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

28
Patents

192.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 133.6
[M+Na]+ 215.067858 139.9
[M-H]- 191.071364 139.9
[M+NH4]+ 210.112463 151.9
[M+K]+ 231.041798 143.5
[M+H-H2O]+ 175.075900 129.3
[M+HCOO]- 237.076841 153.9
[M+CH3COO]- 251.092491 184.6
[M+Na-2H]- 213.053306 141.4
[M]+ 192.07809142 132.0
[M]- 192.07918858 132.0
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