CID 4394778

882749-23-7

Structural Information

Molecular Formula
C15H12BrNO3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCSC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H12BrNO3S/c16-12-4-6-14(7-5-12)21-9-8-15(18)11-2-1-3-13(10-11)17(19)20/h1-7,10H,8-9H2
InChIKey
YWZGVKYPHBKPIZ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.97214 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.97942 159.9
[M+Na]+ 387.96136 164.4
[M+NH4]+ 383.00596 164.7
[M+K]+ 403.93530 164.5
[M-H]- 363.96486 163.5
[M+Na-2H]- 385.94681 165.2
[M]+ 364.97159 160.8
[M]- 364.97269 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.