CID 4592745

1-(benzenesulfonyl)-3,3-dimethylbutan-2-one

Structural Information

Molecular Formula
C12H16O3S
SMILES
CC(C)(C)C(=O)CS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H16O3S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKey
KEXNSQSTQQRAOM-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

240.08202 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08930 155.2
[M+Na]+ 263.07124 165.6
[M+NH4]+ 258.11584 162.1
[M+K]+ 279.04518 159.3
[M-H]- 239.07474 154.9
[M+Na-2H]- 261.05669 160.0
[M]+ 240.08147 157.0
[M]- 240.08257 157.0
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