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 187.0
[M+Na]+ 388.13015 195.3
[M-H]- 364.13365 190.3
[M+NH4]+ 383.17475 200.1
[M+K]+ 404.10409 191.0
[M+H-H2O]+ 348.13819 180.3
[M+HCOO]- 410.13913 198.9
[M+CH3COO]- 424.15478 209.0
[M+Na-2H]- 386.11560 185.2
[M]+ 365.14038 192.1
[M]- 365.14148 192.1
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.