CID 89892

4-chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3Cl2NO6S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)
InChIKey
AFRAGFLBINOHDV-UHFFFAOYSA-N
Compound name
4-chloro-3-chlorosulfonyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

298.90582 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.91310 150.3
[M+Na]+ 321.89504 159.2
[M-H]- 297.89854 153.2
[M+NH4]+ 316.93964 165.5
[M+K]+ 337.86898 150.9
[M+H-H2O]+ 281.90308 152.2
[M+HCOO]- 343.90402 159.0
[M+CH3COO]- 357.91967 186.1
[M+Na-2H]- 319.88049 154.9
[M]+ 298.90527 154.4
[M]- 298.90637 154.4
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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