CID 21723654

4-(2-methylpentan-2-yl)phenol

Structural Information

Molecular Formula
C12H18O
SMILES
CCCC(C)(C)C1=CC=C(C=C1)O
InChI
InChI=1S/C12H18O/c1-4-9-12(2,3)10-5-7-11(13)8-6-10/h5-8,13H,4,9H2,1-3H3
InChIKey
OPMIBQSFIUJNAT-UHFFFAOYSA-N
Compound name
4-(2-methylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

251
Patents

178.13577 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.3
[M+Na]+ 201.12499 153.8
[M+NH4]+ 196.16959 150.0
[M+K]+ 217.09893 147.3
[M-H]- 177.12849 143.1
[M+Na-2H]- 199.11044 148.1
[M]+ 178.13522 143.7
[M]- 178.13632 143.7
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