CID 80935

6461-63-8

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

248.98625 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.993526 147.8
[M+Na]+ 271.975468 156.0
[M-H]- 247.978974 152.0
[M+NH4]+ 267.020073 165.4
[M+K]+ 287.949408 148.1
[M+H-H2O]+ 231.983510 147.8
[M+HCOO]- 293.984451 163.1
[M+CH3COO]- 308.000101 180.8
[M+Na-2H]- 269.960916 154.4
[M]+ 248.98570142 150.9
[M]- 248.98679858 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