CID 767898

4-chloro-3-(diethylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C11H14ClNO4S
SMILES
CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C11H14ClNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey
OANXBFKRXPGEGI-UHFFFAOYSA-N
Compound name
4-chloro-3-(diethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

11
Patents

291.0332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.040476 158.9
[M+Na]+ 314.022418 167.1
[M-H]- 290.025924 163.2
[M+NH4]+ 309.067023 175.6
[M+K]+ 329.996358 163.5
[M+H-H2O]+ 274.030460 154.0
[M+HCOO]- 336.031401 171.8
[M+CH3COO]- 350.047051 199.9
[M+Na-2H]- 312.007866 160.6
[M]+ 291.03265142 165.5
[M]- 291.03374858 165.5
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