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 132.5
[M+Na]+ 191.05010 141.5
[M-H]- 167.05360 135.6
[M+NH4]+ 186.09470 153.6
[M+K]+ 207.02404 138.3
[M+H-H2O]+ 151.05814 127.6
[M+HCOO]- 213.05908 150.5
[M+CH3COO]- 227.07473 176.8
[M+Na-2H]- 189.03555 135.6
[M]+ 168.06033 134.9
[M]- 168.06143 134.9
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