CID 134990746

5-(aminosulfonyl)-4-chloro-2-[(ethoxycarbonyl)amino]benzoic acid

Structural Information

Molecular Formula
C10H11ClN2O6S
SMILES
CCOC(=O)NC1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C10H11ClN2O6S/c1-2-19-10(16)13-7-4-6(11)8(20(12,17)18)3-5(7)9(14)15/h3-4H,2H2,1H3,(H,13,16)(H,14,15)(H2,12,17,18)
InChIKey
QSKGWLGYGDCAKH-UHFFFAOYSA-N
Compound name
4-chloro-2-(ethoxycarbonylamino)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.00262 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00990 163.5
[M+Na]+ 344.99184 171.3
[M-H]- 320.99534 166.1
[M+NH4]+ 340.03644 177.5
[M+K]+ 360.96578 167.6
[M+H-H2O]+ 304.99988 158.5
[M+HCOO]- 367.00082 176.1
[M+CH3COO]- 381.01647 203.0
[M+Na-2H]- 342.97729 164.7
[M]+ 322.00207 168.4
[M]- 322.00317 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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