CID 3912608

4-(1,1-dimethylhexyl)phenol

Structural Information

Molecular Formula
C14H22O
SMILES
CCCCCC(C)(C)C1=CC=C(C=C1)O
InChI
InChI=1S/C14H22O/c1-4-5-6-11-14(2,3)12-7-9-13(15)10-8-12/h7-10,15H,4-6,11H2,1-3H3
InChIKey
BTTSZRJAGSFTPE-UHFFFAOYSA-N
Compound name
4-(2-methylheptan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

93
References

6673
Patents

206.16707 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.174346 150.3
[M+Na]+ 229.156288 156.6
[M-H]- 205.159794 152.3
[M+NH4]+ 224.200893 169.1
[M+K]+ 245.130228 153.5
[M+H-H2O]+ 189.164330 144.9
[M+HCOO]- 251.165271 170.4
[M+CH3COO]- 265.180921 187.3
[M+Na-2H]- 227.141736 155.3
[M]+ 206.16652142 151.5
[M]- 206.16761858 151.5
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