CID 980657

N-(2h-1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)sulfanyl]acetamide

Structural Information

Molecular Formula
C15H12BrNO3S
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H12BrNO3S/c16-10-1-4-12(5-2-10)21-8-15(18)17-11-3-6-13-14(7-11)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKey
WKLRZUQTPRYYIU-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.97214 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.97942 170.6
[M+Na]+ 387.96136 181.6
[M-H]- 363.96486 182.0
[M+NH4]+ 383.00596 187.5
[M+K]+ 403.93530 172.0
[M+H-H2O]+ 347.96940 170.6
[M+HCOO]- 409.97034 186.1
[M+CH3COO]- 423.98599 184.3
[M+Na-2H]- 385.94681 175.8
[M]+ 364.97159 193.1
[M]- 364.97269 193.1
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.