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

25
Patents

198.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 138.0
[M+Na]+ 221.02428 147.1
[M-H]- 197.02778 142.4
[M+NH4]+ 216.06888 157.9
[M+K]+ 236.99822 144.8
[M+H-H2O]+ 181.03232 132.8
[M+HCOO]- 243.03326 155.9
[M+CH3COO]- 257.04891 181.0
[M+Na-2H]- 219.00973 141.9
[M]+ 198.03451 141.6
[M]- 198.03561 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