CID 4522662

4,4'-sulfonylbis(6-(tert-butyl)-m-cresol)

Structural Information

Molecular Formula
C22H30O4S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/C22H30O4S/c1-13-9-17(23)15(21(3,4)5)11-19(13)27(25,26)20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3
InChIKey
WXWMNIHSZVPJOL-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfonyl-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

489
Patents

390.1865 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19378 190.5
[M+Na]+ 413.17572 198.7
[M-H]- 389.17922 195.5
[M+NH4]+ 408.22032 202.3
[M+K]+ 429.14966 194.2
[M+H-H2O]+ 373.18376 184.5
[M+HCOO]- 435.18470 200.4
[M+CH3COO]- 449.20035 219.0
[M+Na-2H]- 411.16117 190.9
[M]+ 390.18595 195.9
[M]- 390.18705 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe