CID 112199

Einecs 274-377-7

Structural Information

Molecular Formula
C18H30O5S
SMILES
CC(CC1=CC=CC=C1OCCOCCS(=O)(=O)O)CC(C)(C)C
InChI
InChI=1S/C18H30O5S/c1-15(14-18(2,3)4)13-16-7-5-6-8-17(16)23-10-9-22-11-12-24(19,20)21/h5-8,15H,9-14H2,1-4H3,(H,19,20,21)
InChIKey
BOWOHQHIYFGIPV-UHFFFAOYSA-N
Compound name
2-[2-[2-(2,4,4-trimethylpentyl)phenoxy]ethoxy]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1814 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18868 186.4
[M+Na]+ 381.17062 190.7
[M-H]- 357.17412 187.7
[M+NH4]+ 376.21522 199.0
[M+K]+ 397.14456 187.8
[M+H-H2O]+ 341.17866 179.7
[M+HCOO]- 403.17960 198.6
[M+CH3COO]- 417.19525 210.1
[M+Na-2H]- 379.15607 187.1
[M]+ 358.18085 194.2
[M]- 358.18195 194.2
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.