CID 258434

1-(methylsulfonyl)-4-nitrobenzene

Structural Information

Molecular Formula
C7H7NO4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
XONGBDXIFQIQBN-UHFFFAOYSA-N
Compound name
1-methylsulfonyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

297
Patents

201.00958 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 136.5
[M+Na]+ 223.998798 144.9
[M-H]- 200.002304 141.0
[M+NH4]+ 219.043403 155.3
[M+K]+ 239.972738 138.7
[M+H-H2O]+ 184.006840 135.6
[M+HCOO]- 246.007781 156.7
[M+CH3COO]- 260.023431 173.9
[M+Na-2H]- 221.984246 144.1
[M]+ 201.00903142 137.4
[M]- 201.01012858 137.4
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