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]+ 366.148206 187.0
[M+Na]+ 388.130148 195.3
[M-H]- 364.133654 190.3
[M+NH4]+ 383.174753 200.1
[M+K]+ 404.104088 191.0
[M+H-H2O]+ 348.138190 180.3
[M+HCOO]- 410.139131 198.9
[M+CH3COO]- 424.154781 209.0
[M+Na-2H]- 386.115596 185.2
[M]+ 365.14038142 192.1
[M]- 365.14147858 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.