CID 390026

Nsc686941

Structural Information

Molecular Formula
C11H12O3
SMILES
COC1=CC2=C(CCCOC2=O)C=C1
InChI
InChI=1S/C11H12O3/c1-13-9-5-4-8-3-2-6-14-11(12)10(8)7-9/h4-5,7H,2-3,6H2,1H3
InChIKey
VMGNTZGTBZLDSW-UHFFFAOYSA-N
Compound name
8-methoxy-4,5-dihydro-3H-2-benzoxepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 133.6
[M+Na]+ 215.06786 139.9
[M-H]- 191.07136 139.9
[M+NH4]+ 210.11246 151.9
[M+K]+ 231.04180 143.5
[M+H-H2O]+ 175.07590 129.3
[M+HCOO]- 237.07684 153.9
[M+CH3COO]- 251.09249 184.6
[M+Na-2H]- 213.05331 141.4
[M]+ 192.07809 132.0
[M]- 192.07919 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

No patent data available for this compound.