CID 3078985

Brn 3621178

Structural Information

Molecular Formula
C16H14O4
SMILES
C1COC2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)O)OC1
InChI
InChI=1S/C16H14O4/c17-13-5-2-11(3-6-13)16(18)12-4-7-14-15(10-12)20-9-1-8-19-14/h2-7,10,17H,1,8-9H2
InChIKey
XPMNVUCLVOVIQR-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 156.4
[M+Na]+ 293.07842 161.6
[M-H]- 269.08192 164.8
[M+NH4]+ 288.12302 169.2
[M+K]+ 309.05236 165.0
[M+H-H2O]+ 253.08646 150.9
[M+HCOO]- 315.08740 173.4
[M+CH3COO]- 329.10305 167.7
[M+Na-2H]- 291.06387 162.7
[M]+ 270.08865 153.7
[M]- 270.08975 153.7
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.