CID 4671958

477334-54-6

Structural Information

Molecular Formula
C16H15NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15NO5S/c1-12-5-7-15(8-6-12)23(21,22)10-9-16(18)13-3-2-4-14(11-13)17(19)20/h2-8,11H,9-10H2,1H3
InChIKey
RXEOOKWGGUSHKP-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

333.0671 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07438 174.0
[M+Na]+ 356.05632 179.9
[M-H]- 332.05982 180.7
[M+NH4]+ 351.10092 186.7
[M+K]+ 372.03026 171.7
[M+H-H2O]+ 316.06436 170.6
[M+HCOO]- 378.06530 191.9
[M+CH3COO]- 392.08095 199.9
[M+Na-2H]- 354.04177 178.5
[M]+ 333.06655 175.7
[M]- 333.06765 175.7
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