CID 3845746

3-[1-ethyl-5-(morpholine-4-sulfonyl)-1h-1,3-benzodiazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N=C1CCC(=O)O
InChI
InChI=1S/C16H21N3O5S/c1-2-19-14-4-3-12(25(22,23)18-7-9-24-10-8-18)11-13(14)17-15(19)5-6-16(20)21/h3-4,11H,2,5-10H2,1H3,(H,20,21)
InChIKey
RZPZGHAHMZPQCP-UHFFFAOYSA-N
Compound name
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

367.12018 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12746 182.7
[M+Na]+ 390.10940 192.9
[M+NH4]+ 385.15400 187.0
[M+K]+ 406.08334 189.4
[M-H]- 366.11290 183.2
[M+Na-2H]- 388.09485 184.9
[M]+ 367.11963 184.4
[M]- 367.12073 184.4
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.