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
1
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]+ 207.13796 142.4
[M+Na]+ 229.11990 144.6
[M-H]- 205.12340 150.1
[M+NH4]+ 224.16450 156.9
[M+K]+ 245.09384 149.2
[M+H-H2O]+ 189.12794 136.7
[M+HCOO]- 251.12888 159.9
[M+CH3COO]- 265.14453 153.9
[M+Na-2H]- 227.10535 148.3
[M]+ 206.13013 137.3
[M]- 206.13123 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