CID 545199

2-butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl-

Structural Information

Molecular Formula
C12H15ClO3S
SMILES
CC(C)(C)C(=O)CS(=O)(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKey
XTIUXIMZIKBBSU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

274.04303 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05031 156.8
[M+Na]+ 297.03225 165.7
[M-H]- 273.03575 161.2
[M+NH4]+ 292.07685 174.8
[M+K]+ 313.00619 161.5
[M+H-H2O]+ 257.04029 152.6
[M+HCOO]- 319.04123 167.9
[M+CH3COO]- 333.05688 193.5
[M+Na-2H]- 295.01770 160.0
[M]+ 274.04248 162.9
[M]- 274.04358 162.9
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