CID 181654

1-(4-isobutylphenyl)ethanol

Structural Information

Molecular Formula
C12H18O
SMILES
CC(C)CC1=CC=C(C=C1)C(C)O
InChI
InChI=1S/C12H18O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10,13H,8H2,1-3H3
InChIKey
VLVILBSSXMZZCB-UHFFFAOYSA-N
Compound name
1-[4-(2-methylpropyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

298
Patents

178.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 141.4
[M+Na]+ 201.124988 147.6
[M-H]- 177.128494 143.6
[M+NH4]+ 196.169593 161.1
[M+K]+ 217.098928 145.6
[M+H-H2O]+ 161.133030 136.0
[M+HCOO]- 223.133971 161.8
[M+CH3COO]- 237.149621 182.6
[M+Na-2H]- 199.110436 144.4
[M]+ 178.13522142 141.1
[M]- 178.13631858 141.1
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