CID 83313

Ethanol, 2-[(4-methylphenyl)thio]-

Structural Information

Molecular Formula
C9H12OS
SMILES
CC1=CC=C(C=C1)SCCO
InChI
InChI=1S/C9H12OS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,10H,6-7H2,1H3
InChIKey
KYCQIPSCAOIEKN-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

168.06088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 133.2
[M+Na]+ 191.05010 141.3
[M-H]- 167.05360 135.9
[M+NH4]+ 186.09470 154.0
[M+K]+ 207.02404 138.0
[M+H-H2O]+ 151.05814 128.0
[M+HCOO]- 213.05908 151.2
[M+CH3COO]- 227.07473 175.7
[M+Na-2H]- 189.03555 136.9
[M]+ 168.06033 135.2
[M]- 168.06143 135.2
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