CID 66781

96-61-7

Structural Information

Molecular Formula
C10H13ClN2O4S
SMILES
CCCCNS(=O)(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H13ClN2O4S/c1-2-3-6-12-18(16,17)8-4-5-9(11)10(7-8)13(14)15/h4-5,7,12H,2-3,6H2,1H3
InChIKey
LODDEMCQPHNFSJ-UHFFFAOYSA-N
Compound name
N-butyl-4-chloro-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.02844 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.035716 159.9
[M+Na]+ 315.017658 166.9
[M-H]- 291.021164 163.6
[M+NH4]+ 310.062263 175.5
[M+K]+ 330.991598 158.3
[M+H-H2O]+ 275.025700 159.1
[M+HCOO]- 337.026641 175.3
[M+CH3COO]- 351.042291 192.7
[M+Na-2H]- 313.003106 165.5
[M]+ 292.02789142 163.1
[M]- 292.02898858 163.1
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