CID 42272

Epofenonane

Structural Information

Molecular Formula
C20H32O2
SMILES
CCC1=CC=C(C=C1)OCCC(CC)CCC2C(O2)(C)CC
InChI
InChI=1S/C20H32O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,17,19H,5-7,10,13-15H2,1-4H3
InChIKey
YHDXOFFTMOZZPE-UHFFFAOYSA-N
Compound name
2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pentyl]-2-methyloxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7330
Patents

304.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.247506 174.4
[M+Na]+ 327.229448 181.5
[M-H]- 303.232954 182.0
[M+NH4]+ 322.274053 186.0
[M+K]+ 343.203388 179.8
[M+H-H2O]+ 287.237490 167.4
[M+HCOO]- 349.238431 194.0
[M+CH3COO]- 363.254081 211.4
[M+Na-2H]- 325.214896 177.0
[M]+ 304.23968142 183.4
[M]- 304.24077858 183.4
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