CID 8167160

4-(1,1-diethylpropyl)phenol

Structural Information

Molecular Formula
C13H20O
SMILES
CCC(CC)(CC)C1=CC=C(C=C1)O
InChI
InChI=1S/C13H20O/c1-4-13(5-2,6-3)11-7-9-12(14)10-8-11/h7-10,14H,4-6H2,1-3H3
InChIKey
VTQOBBOXCXWMDE-UHFFFAOYSA-N
Compound name
4-(3-ethylpentan-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

192.15141 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 145.6
[M+Na]+ 215.14063 152.3
[M-H]- 191.14413 147.8
[M+NH4]+ 210.18523 165.0
[M+K]+ 231.11457 149.5
[M+H-H2O]+ 175.14867 140.4
[M+HCOO]- 237.14961 166.0
[M+CH3COO]- 251.16526 184.3
[M+Na-2H]- 213.12608 151.2
[M]+ 192.15086 146.5
[M]- 192.15196 146.5
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