CID 11094819

26824-02-2

Structural Information

Molecular Formula
C8H8OS
SMILES
CC(=O)C1=CC=CC=C1S
InChI
InChI=1S/C8H8OS/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
InChIKey
BUTXTARTNBKCLG-UHFFFAOYSA-N
Compound name
1-(2-sulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

152.02959 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.036866 127.3
[M+Na]+ 175.018808 136.3
[M-H]- 151.022314 131.8
[M+NH4]+ 170.063413 149.3
[M+K]+ 190.992748 134.1
[M+H-H2O]+ 135.026850 122.2
[M+HCOO]- 197.027791 146.3
[M+CH3COO]- 211.043441 175.3
[M+Na-2H]- 173.004256 130.9
[M]+ 152.02904142 129.6
[M]- 152.03013858 129.6
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