CID 76312

1-(methylsulfonyl)-3-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

217
Patents

201.00958 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.01686 136.5
[M+Na]+ 223.99880 144.9
[M-H]- 200.00230 141.0
[M+NH4]+ 219.04340 155.3
[M+K]+ 239.97274 138.7
[M+H-H2O]+ 184.00684 135.6
[M+HCOO]- 246.00778 156.7
[M+CH3COO]- 260.02343 173.9
[M+Na-2H]- 221.98425 144.1
[M]+ 201.00903 137.4
[M]- 201.01013 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