CID 4603948

2-[(4-bromophenyl)sulfanyl]-n-(4-chloro-3-nitrophenyl)acetamide

Structural Information

Molecular Formula
C14H10BrClN2O3S
SMILES
C1=CC(=CC=C1SCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])Br
InChI
InChI=1S/C14H10BrClN2O3S/c15-9-1-4-11(5-2-9)22-8-14(19)17-10-3-6-12(16)13(7-10)18(20)21/h1-7H,8H2,(H,17,19)
InChIKey
NYPXASXEXKSCCW-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfanyl-N-(4-chloro-3-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.9284 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.93568 170.9
[M+Na]+ 422.91762 180.7
[M-H]- 398.92112 179.8
[M+NH4]+ 417.96222 185.9
[M+K]+ 438.89156 162.5
[M+H-H2O]+ 382.92566 173.9
[M+HCOO]- 444.92660 184.5
[M+CH3COO]- 458.94225 208.8
[M+Na-2H]- 420.90307 175.9
[M]+ 399.92785 192.0
[M]- 399.92895 192.0
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.