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]+ 396.15878 192.1
[M+Na]+ 418.14072 198.8
[M-H]- 394.14422 194.8
[M+NH4]+ 413.18532 200.4
[M+K]+ 434.11466 195.3
[M+H-H2O]+ 378.14876 184.1
[M+HCOO]- 440.14970 200.6
[M+CH3COO]- 454.16535 214.8
[M+Na-2H]- 416.12617 192.4
[M]+ 395.15095 196.9
[M]- 395.15205 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.