CID 305586

1-(ethenesulfonyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H7NO4S
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2
InChIKey
MZKZSNKRTIDCRI-UHFFFAOYSA-N
Compound name
1-ethenylsulfonyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

213.00958 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 140.4
[M+Na]+ 235.998798 148.7
[M-H]- 212.002304 144.7
[M+NH4]+ 231.043403 158.6
[M+K]+ 251.972738 141.6
[M+H-H2O]+ 196.006840 139.4
[M+HCOO]- 258.007781 160.5
[M+CH3COO]- 272.023431 175.9
[M+Na-2H]- 233.984246 147.5
[M]+ 213.00903142 140.9
[M]- 213.01012858 140.9
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