CID 5277395

Ethyl n-[4-amino-2-(1,3-benzodioxol-5-ylmethylsulfanyl)-1h-imidazo[4,5-c]pyridin-6-yl]carbamate

Structural Information

Molecular Formula
C17H17N5O4S
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)SCC3=CC4=C(C=C3)OCO4)N
InChI
InChI=1S/C17H17N5O4S/c1-2-24-17(23)21-13-6-10-14(15(18)20-13)22-16(19-10)27-7-9-3-4-11-12(5-9)26-8-25-11/h3-6H,2,7-8H2,1H3,(H,19,22)(H3,18,20,21,23)
InChIKey
IKNHJOUQJXWBRW-UHFFFAOYSA-N
Compound name
ethyl N-[4-amino-2-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.10013 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10741 185.4
[M+Na]+ 410.08935 195.0
[M-H]- 386.09285 191.2
[M+NH4]+ 405.13395 195.5
[M+K]+ 426.06329 192.0
[M+H-H2O]+ 370.09739 178.6
[M+HCOO]- 432.09833 199.6
[M+CH3COO]- 446.11398 195.4
[M+Na-2H]- 408.07480 187.5
[M]+ 387.09958 192.0
[M]- 387.10068 192.0
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.