CID 66785

2-(methylsulfonyl)-4-nitroaniline

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

240
Patents

216.02048 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02776 139.2
[M+Na]+ 239.00970 147.3
[M-H]- 215.01320 143.2
[M+NH4]+ 234.05430 156.8
[M+K]+ 254.98364 140.5
[M+H-H2O]+ 199.01774 137.9
[M+HCOO]- 261.01868 159.5
[M+CH3COO]- 275.03433 179.1
[M+Na-2H]- 236.99515 145.8
[M]+ 216.01993 138.5
[M]- 216.02103 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