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

147
Patents

330.1501 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.157376 177.6
[M+Na]+ 353.139318 183.4
[M-H]- 329.142824 179.5
[M+NH4]+ 348.183923 191.5
[M+K]+ 369.113258 181.0
[M+H-H2O]+ 313.147360 171.8
[M+HCOO]- 375.148301 189.9
[M+CH3COO]- 389.163951 204.0
[M+Na-2H]- 351.124766 181.6
[M]+ 330.14955142 184.8
[M]- 330.15064858 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.