CID 76387

3013-94-3

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

109
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 188.0
[M+Na]+ 381.17062 195.8
[M+NH4]+ 376.21522 192.4
[M+K]+ 397.14456 190.3
[M-H]- 357.17412 185.7
[M+Na-2H]- 379.15607 190.2
[M]+ 358.18085 188.8
[M]- 358.18195 188.8
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

patents stripe