CID 381407

Nsc667952

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

326.01282 Da
Monoisotopic Mass

3.7
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

literature stripe

Patent stripe

patents stripe