CID 11971419

2-(1,1-dimethyl-2-phenylethyl)-4,7-dihydro-1,3-dioxepin

Structural Information

Molecular Formula
C15H20O2
SMILES
CC(C)(CC1=CC=CC=C1)C2OCC=CCO2
InChI
InChI=1S/C15H20O2/c1-15(2,12-13-8-4-3-5-9-13)14-16-10-6-7-11-17-14/h3-9,14H,10-12H2,1-2H3
InChIKey
JLJASZYKQUSLEF-UHFFFAOYSA-N
Compound name
2-(2-methyl-1-phenylpropan-2-yl)-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 149.2
[M+Na]+ 255.135548 152.3
[M-H]- 231.139054 157.1
[M+NH4]+ 250.180153 163.0
[M+K]+ 271.109488 156.4
[M+H-H2O]+ 215.143590 143.7
[M+HCOO]- 277.144531 166.9
[M+CH3COO]- 291.160181 191.6
[M+Na-2H]- 253.120996 156.8
[M]+ 232.14578142 146.3
[M]- 232.14687858 146.3
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.