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]+ 340.132546 178.2
[M+Na]+ 362.114488 187.1
[M-H]- 338.117994 181.0
[M+NH4]+ 357.159093 192.6
[M+K]+ 378.088428 184.0
[M+H-H2O]+ 322.122530 171.3
[M+HCOO]- 384.123471 193.7
[M+CH3COO]- 398.139121 211.9
[M+Na-2H]- 360.099936 179.8
[M]+ 339.12472142 186.8
[M]- 339.12581858 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.