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

241
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 140.9
[M+Na]+ 201.12499 148.1
[M-H]- 177.12849 143.3
[M+NH4]+ 196.16959 160.9
[M+K]+ 217.09893 145.5
[M+H-H2O]+ 161.13303 136.0
[M+HCOO]- 223.13397 161.7
[M+CH3COO]- 237.14962 181.3
[M+Na-2H]- 199.11044 147.1
[M]+ 178.13522 141.4
[M]- 178.13632 141.4
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