CID 213096

1,3-propanediol, 2-(p-(butylthio)phenyl)-2-ethyl-

Structural Information

Molecular Formula
C15H24O2S
SMILES
CCCCSC1=CC=C(C=C1)C(CC)(CO)CO
InChI
InChI=1S/C15H24O2S/c1-3-5-10-18-14-8-6-13(7-9-14)15(4-2,11-16)12-17/h6-9,16-17H,3-5,10-12H2,1-2H3
InChIKey
XZDXXCQJZCCDCT-UHFFFAOYSA-N
Compound name
2-(4-butylsulfanylphenyl)-2-ethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1497 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15698 164.7
[M+Na]+ 291.13892 169.9
[M-H]- 267.14242 164.9
[M+NH4]+ 286.18352 180.7
[M+K]+ 307.11286 165.1
[M+H-H2O]+ 251.14696 158.8
[M+HCOO]- 313.14790 177.9
[M+CH3COO]- 327.16355 193.5
[M+Na-2H]- 289.12437 165.8
[M]+ 268.14915 167.9
[M]- 268.15025 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.