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]+ 414.15944 195.7
[M+Na]+ 436.14138 203.1
[M-H]- 412.14488 199.8
[M+NH4]+ 431.18598 199.8
[M+K]+ 452.11532 197.0
[M+H-H2O]+ 396.14942 185.8
[M+HCOO]- 458.15036 204.4
[M+CH3COO]- 472.16601 202.9
[M+Na-2H]- 434.12683 196.6
[M]+ 413.15161 197.3
[M]- 413.15271 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.