CID 13630

S-phenyl thioacetate

Structural Information

Molecular Formula
C8H8OS
SMILES
CC(=O)SC1=CC=CC=C1
InChI
InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
WBISVCLTLBMTDS-UHFFFAOYSA-N
Compound name
S-phenyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

617
Patents

152.02959 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03687 128.4
[M+Na]+ 175.01881 136.6
[M-H]- 151.02231 132.6
[M+NH4]+ 170.06341 150.2
[M+K]+ 190.99275 134.5
[M+H-H2O]+ 135.02685 123.1
[M+HCOO]- 197.02779 147.5
[M+CH3COO]- 211.04344 173.5
[M+Na-2H]- 173.00426 132.6
[M]+ 152.02904 130.2
[M]- 152.03014 130.2
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