CID 3737141

5296-20-8

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=C(C(=C(C=C1)C)OCC2CO2)C
InChI
InChI=1S/C12H16O2/c1-8-4-5-9(2)12(10(8)3)14-7-11-6-13-11/h4-5,11H,6-7H2,1-3H3
InChIKey
GRDGVKZFGLIZHQ-UHFFFAOYSA-N
Compound name
2-[(2,3,6-trimethylphenoxy)methyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

192.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 140.3
[M+Na]+ 215.104258 151.2
[M-H]- 191.107764 149.4
[M+NH4]+ 210.148863 154.7
[M+K]+ 231.078198 149.9
[M+H-H2O]+ 175.112300 133.7
[M+HCOO]- 237.113241 163.8
[M+CH3COO]- 251.128891 189.4
[M+Na-2H]- 213.089706 146.5
[M]+ 192.11449142 147.1
[M]- 192.11558858 147.1
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