CID 3308926

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

Structural Information

Molecular Formula
C17H23N3O5S
SMILES
CCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N=C1CCC(=O)O
InChI
InChI=1S/C17H23N3O5S/c1-2-7-20-15-4-3-13(26(23,24)19-8-10-25-11-9-19)12-14(15)18-16(20)5-6-17(21)22/h3-4,12H,2,5-11H2,1H3,(H,21,22)
InChIKey
NINIYUPEDPJWOS-UHFFFAOYSA-N
Compound name
3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.13583 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.14311 186.9
[M+Na]+ 404.12505 196.9
[M+NH4]+ 399.16965 191.1
[M+K]+ 420.09899 193.2
[M-H]- 380.12855 187.4
[M+Na-2H]- 402.11050 188.9
[M]+ 381.13528 188.6
[M]- 381.13638 188.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.