CID 82629

S-(4-methylphenyl) ethanethioate

Structural Information

Molecular Formula
C9H10OS
SMILES
CC1=CC=C(C=C1)SC(=O)C
InChI
InChI=1S/C9H10OS/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
InChIKey
XSQUNQSLEIFIHF-UHFFFAOYSA-N
Compound name
S-(4-methylphenyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

166.04524 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 132.1
[M+Na]+ 189.03446 140.7
[M-H]- 165.03796 136.4
[M+NH4]+ 184.07906 153.6
[M+K]+ 205.00840 138.3
[M+H-H2O]+ 149.04250 126.8
[M+HCOO]- 211.04344 150.8
[M+CH3COO]- 225.05909 177.6
[M+Na-2H]- 187.01991 135.1
[M]+ 166.04469 134.6
[M]- 166.04579 134.6
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