CID 21433026

18979-85-6

Structural Information

Molecular Formula
C9H12OS
SMILES
CCSC1=CC(=C(C=C1)O)C
InChI
InChI=1S/C9H12OS/c1-3-11-8-4-5-9(10)7(2)6-8/h4-6,10H,3H2,1-2H3
InChIKey
JWSTUXKSAUURKX-UHFFFAOYSA-N
Compound name
4-ethylsulfanyl-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

168.06088 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 134.1
[M+Na]+ 191.05010 147.3
[M+NH4]+ 186.09470 143.8
[M+K]+ 207.02404 138.4
[M-H]- 167.05360 136.9
[M+Na-2H]- 189.03555 140.6
[M]+ 168.06033 137.4
[M]- 168.06143 137.4
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