CID 383172

Nsc671285

Structural Information

Molecular Formula
C13H11ClN2O4S
SMILES
CNC1=C(C=C(C=C1)Cl)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11ClN2O4S/c1-15-12-7-2-9(14)8-13(12)21(19,20)11-5-3-10(4-6-11)16(17)18/h2-8,15H,1H3
InChIKey
HARYPTHPDFQBMA-UHFFFAOYSA-N
Compound name
4-chloro-N-methyl-2-(4-nitrophenyl)sulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.01282 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02010 168.0
[M+Na]+ 349.00204 175.7
[M-H]- 325.00554 175.2
[M+NH4]+ 344.04664 182.0
[M+K]+ 364.97598 166.2
[M+H-H2O]+ 309.01008 166.1
[M+HCOO]- 371.01102 183.9
[M+CH3COO]- 385.02667 198.7
[M+Na-2H]- 346.98749 174.2
[M]+ 326.01227 170.5
[M]- 326.01337 170.5
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.