CID 67132

4-chloro-3-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C6H4ClNO5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)
InChIKey
RPKWNMFDAOACCX-UHFFFAOYSA-N
Compound name
4-chloro-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

729
Patents

236.94987 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.95715 140.2
[M+Na]+ 259.93909 149.3
[M-H]- 235.94259 143.5
[M+NH4]+ 254.98369 157.6
[M+K]+ 275.91303 141.5
[M+H-H2O]+ 219.94713 140.9
[M+HCOO]- 281.94807 154.8
[M+CH3COO]- 295.96372 175.2
[M+Na-2H]- 257.92454 147.1
[M]+ 236.94932 142.5
[M]- 236.95042 142.5
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