CID 3055756

4(1h)-pyrimidinone, 5-((2,3-dihydro-1,4-benzodioxin-6-yl)methyl)-2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride

Structural Information

Molecular Formula
C20H23N5O3S
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C20H23N5O3S/c1-13-16(24-12-23-13)11-29-7-4-21-20-22-10-15(19(26)25-20)8-14-2-3-17-18(9-14)28-6-5-27-17/h2-3,9-10,12H,4-8,11H2,1H3,(H,23,24)(H2,21,22,25,26)
InChIKey
OIHMLGUMUJBZST-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.15216 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.159436 195.7
[M+Na]+ 436.141378 203.1
[M-H]- 412.144884 199.8
[M+NH4]+ 431.185983 199.8
[M+K]+ 452.115318 197.0
[M+H-H2O]+ 396.149420 185.8
[M+HCOO]- 458.150361 204.4
[M+CH3COO]- 472.166011 202.9
[M+Na-2H]- 434.126826 196.6
[M]+ 413.15161142 197.3
[M]- 413.15270858 197.3
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.