CID 87692

18525-99-0

Structural Information

Molecular Formula
C16H18O2S
SMILES
CC1=CC(=CC(=C1O)C)SC2=CC(=C(C(=C2)C)O)C
InChI
InChI=1S/C16H18O2S/c1-9-5-13(6-10(2)15(9)17)19-14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
InChIKey
JPSMTGONABILTP-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2233
Patents

274.10275 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11003 160.0
[M+Na]+ 297.09197 170.2
[M-H]- 273.09547 165.5
[M+NH4]+ 292.13657 176.7
[M+K]+ 313.06591 164.5
[M+H-H2O]+ 257.10001 153.9
[M+HCOO]- 319.10095 175.8
[M+CH3COO]- 333.11660 197.9
[M+Na-2H]- 295.07742 159.2
[M]+ 274.10220 163.6
[M]- 274.10330 163.6
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