CID 55280172

2-(3-nitrophenyl)ethane-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H8ClNO4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCS(=O)(=O)Cl
InChI
InChI=1S/C8H8ClNO4S/c9-15(13,14)5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5H2
InChIKey
MLRPOXJRYSFLGB-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)ethanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

248.98625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.99353 147.8
[M+Na]+ 271.97547 156.0
[M-H]- 247.97897 152.0
[M+NH4]+ 267.02007 165.4
[M+K]+ 287.94941 148.1
[M+H-H2O]+ 231.98351 147.8
[M+HCOO]- 293.98445 163.1
[M+CH3COO]- 308.00010 180.8
[M+Na-2H]- 269.96092 154.4
[M]+ 248.98570 150.9
[M]- 248.98680 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe