CID 448797

4-(4-hydroxy-3-isopropylphenylthio)-2-isopropylphenol

Structural Information

Molecular Formula
C18H22O2S
SMILES
CC(C)C1=C(C=CC(=C1)SC2=CC(=C(C=C2)O)C(C)C)O
InChI
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
InChIKey
NEMLLZAROZVCCE-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-2-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

302.13406 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14134 169.5
[M+Na]+ 325.12328 176.5
[M-H]- 301.12678 174.0
[M+NH4]+ 320.16788 184.3
[M+K]+ 341.09722 171.3
[M+H-H2O]+ 285.13132 162.9
[M+HCOO]- 347.13226 182.7
[M+CH3COO]- 361.14791 203.1
[M+Na-2H]- 323.10873 166.9
[M]+ 302.13351 171.9
[M]- 302.13461 171.9
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