CID 459019

N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H15N3O4S/c18-17(19)13-8-6-12(7-9-13)15-10-11-16-22(20,21)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2
InChIKey
ATIVCGWHOKFOCL-UHFFFAOYSA-N
Compound name
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

321.07834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 166.9
[M+Na]+ 344.06756 171.2
[M-H]- 320.07106 173.1
[M+NH4]+ 339.11216 179.2
[M+K]+ 360.04150 162.5
[M+H-H2O]+ 304.07560 162.8
[M+HCOO]- 366.07654 188.0
[M+CH3COO]- 380.09219 200.7
[M+Na-2H]- 342.05301 175.5
[M]+ 321.07779 165.9
[M]- 321.07889 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe