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
3
Annotation Hits

1
References

4634
Patents

220.95496 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.962236 138.3
[M+Na]+ 243.944178 147.4
[M-H]- 219.947684 142.8
[M+NH4]+ 238.988783 157.0
[M+K]+ 259.918118 139.9
[M+H-H2O]+ 203.952220 138.7
[M+HCOO]- 265.953161 154.3
[M+CH3COO]- 279.968811 174.7
[M+Na-2H]- 241.929626 145.8
[M]+ 220.95441142 140.7
[M]- 220.95550858 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