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]+ 368.127456 183.5
[M+Na]+ 390.109398 191.2
[M-H]- 366.112904 186.7
[M+NH4]+ 385.154003 193.1
[M+K]+ 406.083338 188.1
[M+H-H2O]+ 350.117440 175.9
[M+HCOO]- 412.118381 192.8
[M+CH3COO]- 426.134031 209.0
[M+Na-2H]- 388.094846 184.8
[M]+ 367.11963142 187.7
[M]- 367.12072858 187.7
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.