CID 13196775

(3-nitrophenyl)methanesulfonyl chloride

Structural Information

Molecular Formula
C7H6ClNO4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CS(=O)(=O)Cl
InChI
InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
InChIKey
IUYFKLDRPZLAQQ-UHFFFAOYSA-N
Compound name
(3-nitrophenyl)methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

152
Patents

234.97061 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.977886 143.1
[M+Na]+ 257.959828 151.7
[M-H]- 233.963334 147.4
[M+NH4]+ 253.004433 161.2
[M+K]+ 273.933768 144.0
[M+H-H2O]+ 217.967870 143.3
[M+HCOO]- 279.968811 158.7
[M+CH3COO]- 293.984461 177.8
[M+Na-2H]- 255.945276 150.1
[M]+ 234.97006142 145.8
[M]- 234.97115858 145.8
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