CID 106873

1,3-dioxepane, 2-(1-phenylethyl)-

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C1OCCCCO1)C2=CC=CC=C2
InChI
InChI=1S/C13H18O2/c1-11(12-7-3-2-4-8-12)13-14-9-5-6-10-15-13/h2-4,7-8,11,13H,5-6,9-10H2,1H3
InChIKey
GZYLDNAAZYAUQR-UHFFFAOYSA-N
Compound name
2-(1-phenylethyl)-1,3-dioxepane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

206.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 142.4
[M+Na]+ 229.119898 144.6
[M-H]- 205.123404 150.1
[M+NH4]+ 224.164503 156.9
[M+K]+ 245.093838 149.2
[M+H-H2O]+ 189.127940 136.7
[M+HCOO]- 251.128881 159.9
[M+CH3COO]- 265.144531 153.9
[M+Na-2H]- 227.105346 148.3
[M]+ 206.13013142 137.3
[M]- 206.13122858 137.3
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

patents stripe