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
2
Annotation Hits

0
References

89
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 177.6
[M+Na]+ 353.13932 183.4
[M-H]- 329.14282 179.5
[M+NH4]+ 348.18392 191.5
[M+K]+ 369.11326 181.0
[M+H-H2O]+ 313.14736 171.8
[M+HCOO]- 375.14830 189.9
[M+CH3COO]- 389.16395 204.0
[M+Na-2H]- 351.12477 181.6
[M]+ 330.14955 184.8
[M]- 330.15065 184.8
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.