CID 43118889

3-(chlorosulfonyl)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4ClNO6S
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C7H4ClNO6S/c8-16(14,15)6-2-4(7(10)11)1-5(3-6)9(12)13/h1-3H,(H,10,11)
InChIKey
WAEWUWLDBSNLMD-UHFFFAOYSA-N
Compound name
3-chlorosulfonyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

264.9448 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.95208 145.7
[M+Na]+ 287.93402 154.0
[M-H]- 263.93752 148.9
[M+NH4]+ 282.97862 161.7
[M+K]+ 303.90796 146.5
[M+H-H2O]+ 247.94206 146.2
[M+HCOO]- 309.94300 159.4
[M+CH3COO]- 323.95865 180.2
[M+Na-2H]- 285.91947 151.6
[M]+ 264.94425 148.4
[M]- 264.94535 148.4
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

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