CID 347004

1-ethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

Structural Information

Molecular Formula
C16H26O
SMILES
CCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C16H26O/c1-7-17-14-10-8-13(9-11-14)16(5,6)12-15(2,3)4/h8-11H,7,12H2,1-6H3
InChIKey
COZFPLYBZGQEEM-UHFFFAOYSA-N
Compound name
1-ethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

145
Patents

234.19836 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.205636 158.1
[M+Na]+ 257.187578 164.5
[M-H]- 233.191084 161.6
[M+NH4]+ 252.232183 176.7
[M+K]+ 273.161518 162.4
[M+H-H2O]+ 217.195620 152.7
[M+HCOO]- 279.196561 177.5
[M+CH3COO]- 293.212211 195.9
[M+Na-2H]- 255.173026 163.5
[M]+ 234.19781142 161.5
[M]- 234.19890858 161.5
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