CID 84923

2,2'-sulfonylbis(4-tert-octylphenol)

Structural Information

Molecular Formula
C28H42O4S
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)S(=O)(=O)C2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)O
InChI
InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3
InChIKey
LMTGYJHIOQZSAA-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

474.2804 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.28768 212.3
[M+Na]+ 497.26962 216.6
[M-H]- 473.27312 215.8
[M+NH4]+ 492.31422 220.1
[M+K]+ 513.24356 212.5
[M+H-H2O]+ 457.27766 205.8
[M+HCOO]- 519.27860 217.4
[M+CH3COO]- 533.29425 234.9
[M+Na-2H]- 495.25507 214.8
[M]+ 474.27985 217.8
[M]- 474.28095 217.8
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