CID 25047698

N-benzyl-2,4-dinitrobenzenesulfonamide

Structural Information

Molecular Formula
C13H11N3O6S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O6S/c17-15(18)11-6-7-13(12(8-11)16(19)20)23(21,22)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKey
XKHQYTSLQZPZOF-UHFFFAOYSA-N
Compound name
N-benzyl-2,4-dinitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

337.03687 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04415 177.8
[M+Na]+ 360.02609 184.2
[M+NH4]+ 355.07069 186.8
[M+K]+ 376.00003 193.1
[M-H]- 336.02959 173.4
[M+Na-2H]- 358.01154 175.4
[M]+ 337.03632 180.1
[M]- 337.03742 180.1
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