CID 114531

13481-09-9

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=CC=C(C=C1)OC2CCCCO2
InChI
InChI=1S/C12H16O2/c1-10-5-7-11(8-6-10)14-12-4-2-3-9-13-12/h5-8,12H,2-4,9H2,1H3
InChIKey
CLBYZOIXSNMRNV-UHFFFAOYSA-N
Compound name
2-(4-methylphenoxy)oxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

88
Patents

192.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 141.5
[M+Na]+ 215.104258 146.9
[M-H]- 191.107764 148.2
[M+NH4]+ 210.148863 159.4
[M+K]+ 231.078198 146.2
[M+H-H2O]+ 175.112300 134.6
[M+HCOO]- 237.113241 161.8
[M+CH3COO]- 251.128891 182.2
[M+Na-2H]- 213.089706 147.9
[M]+ 192.11449142 139.4
[M]- 192.11558858 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe