CID 4208565

4,6-dichloro-alpha-(2,4-dimethyl-6-(3-methylbenzyl)phenylsulfonyl)-o-cresol

Structural Information

Molecular Formula
C23H22Cl2O3S
SMILES
CC1=CC(=CC=C1)CC2=CC(=CC(=C2S(=O)(=O)CC3=C(C(=CC(=C3)Cl)Cl)O)C)C
InChI
InChI=1S/C23H22Cl2O3S/c1-14-5-4-6-17(8-14)10-18-9-15(2)7-16(3)23(18)29(27,28)13-19-11-20(24)12-21(25)22(19)26/h4-9,11-12,26H,10,13H2,1-3H3
InChIKey
PRIJRNJBUXOOGV-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-[[2,4-dimethyl-6-[(3-methylphenyl)methyl]phenyl]sulfonylmethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.06668 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07396 200.5
[M+Na]+ 471.05590 211.6
[M-H]- 447.05940 209.6
[M+NH4]+ 466.10050 211.8
[M+K]+ 487.02984 203.0
[M+H-H2O]+ 431.06394 193.8
[M+HCOO]- 493.06488 206.5
[M+CH3COO]- 507.08053 226.8
[M+Na-2H]- 469.04135 198.6
[M]+ 448.06613 209.2
[M]- 448.06723 209.2
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.