CID 5060181

4-bromo-n-(4-nitro-phenylsulfanyl)-benzamide

Structural Information

Molecular Formula
C13H9BrN2O3S
SMILES
C1=CC(=CC=C1C(=O)NSC2=CC=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C13H9BrN2O3S/c14-10-3-1-9(2-4-10)13(17)15-20-12-7-5-11(6-8-12)16(18)19/h1-8H,(H,15,17)
InChIKey
ZPIMQCZMZVYVHA-UHFFFAOYSA-N
Compound name
4-bromo-N-(4-nitrophenyl)sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.95172 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.95900 160.8
[M+Na]+ 374.94094 169.8
[M-H]- 350.94444 169.8
[M+NH4]+ 369.98554 176.6
[M+K]+ 390.91488 153.2
[M+H-H2O]+ 334.94898 162.8
[M+HCOO]- 396.94992 179.2
[M+CH3COO]- 410.96557 201.6
[M+Na-2H]- 372.92639 167.3
[M]+ 351.95117 179.2
[M]- 351.95227 179.2
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.