CID 12630798

1-(2-(methylsulfonyl)phenyl)ethanone

Structural Information

Molecular Formula
C9H10O3S
SMILES
CC(=O)C1=CC=CC=C1S(=O)(=O)C
InChI
InChI=1S/C9H10O3S/c1-7(10)8-5-3-4-6-9(8)13(2,11)12/h3-6H,1-2H3
InChIKey
WSKOAKKDKHMMAU-UHFFFAOYSA-N
Compound name
1-(2-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

198.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 138.0
[M+Na]+ 221.024278 147.1
[M-H]- 197.027784 142.4
[M+NH4]+ 216.068883 157.9
[M+K]+ 236.998218 144.8
[M+H-H2O]+ 181.032320 132.8
[M+HCOO]- 243.033261 155.9
[M+CH3COO]- 257.048911 181.0
[M+Na-2H]- 219.009726 141.9
[M]+ 198.03451142 141.6
[M]- 198.03560858 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe