CID 91800157

4-demethyl-4-carboxy tolazamide

Structural Information

Molecular Formula
C14H19N3O5S
SMILES
C1CCCN(CC1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H19N3O5S/c18-13(19)11-5-7-12(8-6-11)23(21,22)16-14(20)15-17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H,18,19)(H2,15,16,20)
InChIKey
MGLWFSDLSZDCEA-UHFFFAOYSA-N
Compound name
4-(azepan-1-ylcarbamoylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10455 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11183 175.5
[M+Na]+ 364.09377 175.9
[M-H]- 340.09727 179.3
[M+NH4]+ 359.13837 184.7
[M+K]+ 380.06771 179.2
[M+H-H2O]+ 324.10181 167.1
[M+HCOO]- 386.10275 187.2
[M+CH3COO]- 400.11840 207.0
[M+Na-2H]- 362.07922 176.7
[M]+ 341.10400 169.3
[M]- 341.10510 169.3
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

No patent data available for this compound.