CID 3856953

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

Structural Information

Molecular Formula
C18H25N3O5S
SMILES
CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N=C1CCC(=O)O
InChI
InChI=1S/C18H25N3O5S/c1-2-3-8-21-16-5-4-14(27(24,25)20-9-11-26-12-10-20)13-15(16)19-17(21)6-7-18(22)23/h4-5,13H,2-3,6-12H2,1H3,(H,22,23)
InChIKey
QYUFCOMQTYLEGK-UHFFFAOYSA-N
Compound name
3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

395.1515 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.158776 192.1
[M+Na]+ 418.140718 198.8
[M-H]- 394.144224 194.8
[M+NH4]+ 413.185323 200.4
[M+K]+ 434.114658 195.3
[M+H-H2O]+ 378.148760 184.1
[M+HCOO]- 440.149701 200.6
[M+CH3COO]- 454.165351 214.8
[M+Na-2H]- 416.126166 192.4
[M]+ 395.15095142 196.9
[M]- 395.15204858 196.9
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.