CID 378270

Nsc660226

Structural Information

Molecular Formula
C16H14O4
SMILES
COC1=CC=C(C=C1)C2CC(=O)OC3=CC=CC=C3O2
InChI
InChI=1S/C16H14O4/c1-18-12-8-6-11(7-9-12)15-10-16(17)20-14-5-3-2-4-13(14)19-15/h2-9,15H,10H2,1H3
InChIKey
BUNVNSQNKLMFAF-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodioxepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0892 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 156.3
[M+Na]+ 293.07842 163.0
[M-H]- 269.08192 166.3
[M+NH4]+ 288.12302 170.1
[M+K]+ 309.05236 166.8
[M+H-H2O]+ 253.08646 150.6
[M+HCOO]- 315.08740 175.6
[M+CH3COO]- 329.10305 168.7
[M+Na-2H]- 291.06387 163.4
[M]+ 270.08865 156.2
[M]- 270.08975 156.2
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.