CID 82529

4'-(methylsulfonyl)acetophenone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

946
Patents

198.03506 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe