CID 2793596

16939-25-6

Structural Information

Molecular Formula
C13H11N3O6S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O6S/c1-9-5-6-11(16(19)20)8-13(9)14-23(21,22)12-4-2-3-10(7-12)15(17)18/h2-8,14H,1H3
InChIKey
UEOWDZALSKFUNI-UHFFFAOYSA-N
Compound name
N-(2-methyl-5-nitrophenyl)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.03687 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04415 170.7
[M+Na]+ 360.02609 175.1
[M-H]- 336.02959 177.3
[M+NH4]+ 355.07069 181.3
[M+K]+ 376.00003 163.2
[M+H-H2O]+ 320.03413 171.0
[M+HCOO]- 382.03507 190.9
[M+CH3COO]- 396.05072 196.9
[M+Na-2H]- 358.01154 179.8
[M]+ 337.03632 168.4
[M]- 337.03742 168.4
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.