CID 89024

21731-56-6

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
InChIKey
NDZFWKZHVAUUTN-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

154
Patents

216.02048 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 139.2
[M+Na]+ 239.009698 147.3
[M-H]- 215.013204 143.2
[M+NH4]+ 234.054303 156.8
[M+K]+ 254.983638 140.5
[M+H-H2O]+ 199.017740 137.9
[M+HCOO]- 261.018681 159.5
[M+CH3COO]- 275.034331 179.1
[M+Na-2H]- 236.995146 145.8
[M]+ 216.01993142 138.5
[M]- 216.02102858 138.5
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