CID 7310

2-chloro-5-nitrobenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

702
Patents

236.94987 Da
Monoisotopic Mass

1.1
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

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Patent stripe

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