CID 260731

1-(4-tert-butylphenyl)ethan-1-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

178.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.7
[M+Na]+ 201.12499 147.7
[M-H]- 177.12849 143.2
[M+NH4]+ 196.16959 160.7
[M+K]+ 217.09893 145.7
[M+H-H2O]+ 161.13303 135.9
[M+HCOO]- 223.13397 160.5
[M+CH3COO]- 237.14962 181.4
[M+Na-2H]- 199.11044 145.7
[M]+ 178.13522 140.5
[M]- 178.13632 140.5
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