CID 5279692

6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

Structural Information

Molecular Formula
C18H22N4OS
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC=CC=C3N=C2NCCCSC
InChI
InChI=1S/C18H22N4OS/c1-13-8-9-17(23)15(20-13)12-22-16-7-4-3-6-14(16)21-18(22)19-10-5-11-24-2/h3-4,6-9,23H,5,10-12H2,1-2H3,(H,19,21)
InChIKey
GXQCYPLCHNPBHW-UHFFFAOYSA-N
Compound name
6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.15143 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.158706 179.9
[M+Na]+ 365.140648 190.0
[M-H]- 341.144154 183.2
[M+NH4]+ 360.185253 192.6
[M+K]+ 381.114588 182.7
[M+H-H2O]+ 325.148690 171.2
[M+HCOO]- 387.149631 195.9
[M+CH3COO]- 401.165281 190.2
[M+Na-2H]- 363.126096 181.9
[M]+ 342.15088142 185.8
[M]- 342.15197858 185.8
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.