CID 3063306

2-benzimidazolinone, 1-(1-(3-phenylthiopropyl)-1,2,3,6-tetrahydro-4-pyridyl)-

Structural Information

Molecular Formula
C21H23N3OS
SMILES
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCSC4=CC=CC=C4
InChI
InChI=1S/C21H23N3OS/c25-21-22-19-9-4-5-10-20(19)24(21)17-11-14-23(15-12-17)13-6-16-26-18-7-2-1-3-8-18/h1-5,7-11H,6,12-16H2,(H,22,25)
InChIKey
SPOUJVRGQYCWKG-UHFFFAOYSA-N
Compound name
3-[1-(3-phenylsulfanylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1562 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16348 185.9
[M+Na]+ 388.14542 194.4
[M-H]- 364.14892 191.2
[M+NH4]+ 383.19002 196.9
[M+K]+ 404.11936 185.8
[M+H-H2O]+ 348.15346 176.0
[M+HCOO]- 410.15440 198.6
[M+CH3COO]- 424.17005 194.9
[M+Na-2H]- 386.13087 186.5
[M]+ 365.15565 186.9
[M]- 365.15675 186.9
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.