CID 5178559

3-[1-propyl-5-(pyrrolidine-1-sulfonyl)-1h-1,3-benzodiazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C17H23N3O4S
SMILES
CCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCC3)N=C1CCC(=O)O
InChI
InChI=1S/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22)
InChIKey
WDHODBQJCGHURZ-UHFFFAOYSA-N
Compound name
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

365.14093 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.14821 185.0
[M+Na]+ 388.13015 194.0
[M+NH4]+ 383.17475 189.7
[M+K]+ 404.10409 191.6
[M-H]- 364.13365 184.0
[M+Na-2H]- 386.11560 187.1
[M]+ 365.14038 186.1
[M]- 365.14148 186.1
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.