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]+ 343.15871 179.9
[M+Na]+ 365.14065 190.0
[M-H]- 341.14415 183.2
[M+NH4]+ 360.18525 192.6
[M+K]+ 381.11459 182.7
[M+H-H2O]+ 325.14869 171.2
[M+HCOO]- 387.14963 195.9
[M+CH3COO]- 401.16528 190.2
[M+Na-2H]- 363.12610 181.9
[M]+ 342.15088 185.8
[M]- 342.15198 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.