CID 79410

2-(4-tert-butylphenyl)ethanol

Structural Information

Molecular Formula
C12H18O
SMILES
CC(C)(C)C1=CC=C(C=C1)CCO
InChI
InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
InChIKey
NZGMMENPUKHODD-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

188
Patents

178.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 141.1
[M+Na]+ 201.124988 148.4
[M-H]- 177.128494 143.5
[M+NH4]+ 196.169593 161.2
[M+K]+ 217.098928 145.8
[M+H-H2O]+ 161.133030 136.2
[M+HCOO]- 223.133971 161.9
[M+CH3COO]- 237.149621 180.6
[M+Na-2H]- 199.110436 147.3
[M]+ 178.13522142 141.6
[M]- 178.13631858 141.6
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