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 167.7
[M+Na]+ 387.96136 176.9
[M-H]- 363.96486 176.7
[M+NH4]+ 383.00596 183.5
[M+K]+ 403.93530 160.3
[M+H-H2O]+ 347.96940 170.2
[M+HCOO]- 409.97034 184.7
[M+CH3COO]- 423.98599 203.3
[M+Na-2H]- 385.94681 172.6
[M]+ 364.97159 187.7
[M]- 364.97269 187.7
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.