CID 4713180

3814-20-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

749
Patents

152.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03687 127.3
[M+Na]+ 175.01881 136.3
[M-H]- 151.02231 131.8
[M+NH4]+ 170.06341 149.3
[M+K]+ 190.99275 134.1
[M+H-H2O]+ 135.02685 122.2
[M+HCOO]- 197.02779 146.3
[M+CH3COO]- 211.04344 175.3
[M+Na-2H]- 173.00426 130.9
[M]+ 152.02904 129.6
[M]- 152.03014 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