CID 22934582

2h-1,5-benzodioxepin-3(4h)-one, 7-(1-methylethyl)-

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(C)C1=CC2=C(C=C1)OCC(=O)CO2
InChI
InChI=1S/C12H14O3/c1-8(2)9-3-4-11-12(5-9)15-7-10(13)6-14-11/h3-5,8H,6-7H2,1-2H3
InChIKey
RFSYHLFFESXTQI-UHFFFAOYSA-N
Compound name
7-propan-2-yl-1,5-benzodioxepin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

169
Patents

206.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 138.0
[M+Na]+ 229.08352 143.8
[M-H]- 205.08702 144.8
[M+NH4]+ 224.12812 154.5
[M+K]+ 245.05746 148.5
[M+H-H2O]+ 189.09156 133.6
[M+HCOO]- 251.09250 156.1
[M+CH3COO]- 265.10815 188.5
[M+Na-2H]- 227.06897 144.9
[M]+ 206.09375 136.8
[M]- 206.09485 136.8
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