CID 3852177

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

Structural Information

Molecular Formula
C13H17N3O4S
SMILES
CN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N=C1CCC(=O)O
InChI
InChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKey
TYQLURJFXMSFSW-UHFFFAOYSA-N
Compound name
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

311.09396 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10124 169.3
[M+Na]+ 334.08318 179.2
[M-H]- 310.08668 172.5
[M+NH4]+ 329.12778 184.8
[M+K]+ 350.05712 176.4
[M+H-H2O]+ 294.09122 162.8
[M+HCOO]- 356.09216 185.5
[M+CH3COO]- 370.10781 206.0
[M+Na-2H]- 332.06863 171.8
[M]+ 311.09341 177.3
[M]- 311.09451 177.3
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.