CID 97654

Einecs 250-605-0

Structural Information

Molecular Formula
C15H14O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
RFQXSRPFYWMUDV-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonyl-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

151
Patents

274.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07366 160.1
[M+Na]+ 297.05560 168.1
[M-H]- 273.05910 167.1
[M+NH4]+ 292.10020 176.5
[M+K]+ 313.02954 163.8
[M+H-H2O]+ 257.06364 153.1
[M+HCOO]- 319.06458 177.7
[M+CH3COO]- 333.08023 194.8
[M+Na-2H]- 295.04105 163.6
[M]+ 274.06583 163.2
[M]- 274.06693 163.2
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