CID 166722

Triton x-301

Structural Information

Molecular Formula
C16H26O5S
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOS(=O)(=O)O
InChI
InChI=1S/C16H26O5S/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19/h6-9H,10-12H2,1-5H3,(H,17,18,19)
InChIKey
PQOBBMHTPLNVQU-UHFFFAOYSA-N
Compound name
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

330.1501 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15738 179.6
[M+Na]+ 353.13932 187.8
[M+NH4]+ 348.18392 184.4
[M+K]+ 369.11326 182.8
[M-H]- 329.14282 177.4
[M+Na-2H]- 351.12477 182.3
[M]+ 330.14955 180.6
[M]- 330.15065 180.6
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.