CID 1121782

2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid

Structural Information

Molecular Formula
C18H19BrN2O5S
SMILES
CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)O)Br
InChI
InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
InChIKey
VNOMZKMKBNFCMC-UHFFFAOYSA-N
Compound name
2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

454.0198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02708 185.4
[M+Na]+ 477.00902 193.2
[M-H]- 453.01252 193.9
[M+NH4]+ 472.05362 197.4
[M+K]+ 492.98296 181.4
[M+H-H2O]+ 437.01706 182.4
[M+HCOO]- 499.01800 199.8
[M+CH3COO]- 513.03365 228.2
[M+Na-2H]- 474.99447 187.8
[M]+ 454.01925 207.5
[M]- 454.02035 207.5
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