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]+ 342.111826 175.5
[M+Na]+ 364.093768 175.9
[M-H]- 340.097274 179.3
[M+NH4]+ 359.138373 184.7
[M+K]+ 380.067708 179.2
[M+H-H2O]+ 324.101810 167.1
[M+HCOO]- 386.102751 187.2
[M+CH3COO]- 400.118401 207.0
[M+Na-2H]- 362.079216 176.7
[M]+ 341.10400142 169.3
[M]- 341.10509858 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.