CID 3729095

3-[5-(diethylsulfamoyl)-1-methyl-1h-1,3-benzodiazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C15H21N3O4S
SMILES
CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N(C(=N2)CCC(=O)O)C
InChI
InChI=1S/C15H21N3O4S/c1-4-18(5-2)23(21,22)11-6-7-13-12(10-11)16-14(17(13)3)8-9-15(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKey
GSFPGLYRCBMJNH-UHFFFAOYSA-N
Compound name
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

339.12527 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13255 178.2
[M+Na]+ 362.11449 187.1
[M-H]- 338.11799 181.0
[M+NH4]+ 357.15909 192.6
[M+K]+ 378.08843 184.0
[M+H-H2O]+ 322.12253 171.3
[M+HCOO]- 384.12347 193.7
[M+CH3COO]- 398.13912 211.9
[M+Na-2H]- 360.09994 179.8
[M]+ 339.12472 186.8
[M]- 339.12582 186.8
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.