CID 116783

Benzenesulfonamide, n-butyl-3-nitro-4-(phenylamino)-

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CCCCNS(=O)(=O)C1=CC(=C(C=C1)NC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O4S/c1-2-3-11-17-24(22,23)14-9-10-15(16(12-14)19(20)21)18-13-7-5-4-6-8-13/h4-10,12,17-18H,2-3,11H2,1H3
InChIKey
QXBHALGSANZZJB-UHFFFAOYSA-N
Compound name
4-anilino-N-butyl-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.116896 176.3
[M+Na]+ 372.098838 180.4
[M-H]- 348.102344 182.4
[M+NH4]+ 367.143443 187.7
[M+K]+ 388.072778 171.4
[M+H-H2O]+ 332.106880 171.9
[M+HCOO]- 394.107821 196.6
[M+CH3COO]- 408.123471 207.9
[M+Na-2H]- 370.084286 183.2
[M]+ 349.10907142 176.3
[M]- 349.11016858 176.3
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.