CID 95317

2-(4-sec-butylphenoxy)ethanol

Structural Information

Molecular Formula
C12H18O2
SMILES
CCC(C)C1=CC=C(C=C1)OCCO
InChI
InChI=1S/C12H18O2/c1-3-10(2)11-4-6-12(7-5-11)14-9-8-13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKey
XMPKZDNQLSEWRU-UHFFFAOYSA-N
Compound name
2-(4-butan-2-ylphenoxy)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 144.7
[M+Na]+ 217.119898 151.1
[M-H]- 193.123404 146.8
[M+NH4]+ 212.164503 163.8
[M+K]+ 233.093838 149.1
[M+H-H2O]+ 177.127940 138.9
[M+HCOO]- 239.128881 166.3
[M+CH3COO]- 253.144531 183.7
[M+Na-2H]- 215.105346 148.9
[M]+ 194.13013142 146.5
[M]- 194.13122858 146.5
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