CID 8476

3-nitrobenzenesulfonyl chloride

Structural Information

Molecular Formula
C6H4ClNO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
InChIKey
MWWNNNAOGWPTQY-UHFFFAOYSA-N
Compound name
3-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3911
Patents

220.95496 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.96224 137.7
[M+Na]+ 243.94418 151.0
[M+NH4]+ 238.98878 145.7
[M+K]+ 259.91812 146.6
[M-H]- 219.94768 139.6
[M+Na-2H]- 241.92963 143.8
[M]+ 220.95441 140.7
[M]- 220.95551 140.7
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