CID 76387

Sodium octylphenoxyethoxyethyl sulfonate

Structural Information

Molecular Formula
C18H30O5S
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCS(=O)(=O)O
InChI
InChI=1S/C18H30O5S/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24(19,20)21/h6-9H,10-14H2,1-5H3,(H,19,20,21)
InChIKey
AZEROKRLLWBBAK-UHFFFAOYSA-N
Compound name
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

115
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 186.5
[M+Na]+ 381.17062 191.3
[M-H]- 357.17412 187.9
[M+NH4]+ 376.21522 199.2
[M+K]+ 397.14456 188.5
[M+H-H2O]+ 341.17866 180.2
[M+HCOO]- 403.17960 198.1
[M+CH3COO]- 417.19525 209.9
[M+Na-2H]- 379.15607 189.5
[M]+ 358.18085 194.3
[M]- 358.18195 194.3
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

patents stripe