CID 88854

21272-85-5

Structural Information

Molecular Formula
C7H7NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C[N+](=O)[O-]
InChI
InChI=1S/C7H7NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
ADKLJTCVZHUANG-UHFFFAOYSA-N
Compound name
nitromethylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

167
Patents

201.00958 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 137.4
[M+Na]+ 223.998798 145.0
[M-H]- 200.002304 141.5
[M+NH4]+ 219.043403 155.9
[M+K]+ 239.972738 138.7
[M+H-H2O]+ 184.006840 136.3
[M+HCOO]- 246.007781 157.7
[M+CH3COO]- 260.023431 172.8
[M+Na-2H]- 221.984246 145.5
[M]+ 201.00903142 137.9
[M]- 201.01012858 137.9
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