CID 482705

Schembl3677506

Structural Information

Molecular Formula
C16H22O2S2
SMILES
CCSC1CC(=O)CC(C1(C2=CC=CC=C2)O)SCC
InChI
InChI=1S/C16H22O2S2/c1-3-19-14-10-13(17)11-15(20-4-2)16(14,18)12-8-6-5-7-9-12/h5-9,14-15,18H,3-4,10-11H2,1-2H3
InChIKey
KFGPCEUPEYBEEA-UHFFFAOYSA-N
Compound name
3,5-bis(ethylsulfanyl)-4-hydroxy-4-phenylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

310.1061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11338 167.2
[M+Na]+ 333.09532 173.0
[M-H]- 309.09882 171.2
[M+NH4]+ 328.13992 183.9
[M+K]+ 349.06926 167.0
[M+H-H2O]+ 293.10336 161.2
[M+HCOO]- 355.10430 175.0
[M+CH3COO]- 369.11995 200.8
[M+Na-2H]- 331.08077 166.3
[M]+ 310.10555 167.8
[M]- 310.10665 167.8
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