CID 3087820

4(1h)-pyrimidinone, 2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(phenylmethyl)-, dihydrochloride

Structural Information

Molecular Formula
C18H21N5OS
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=CC=C3
InChI
InChI=1S/C18H21N5OS/c1-13-16(22-12-21-13)11-25-8-7-19-18-20-10-15(17(24)23-18)9-14-5-3-2-4-6-14/h2-6,10,12H,7-9,11H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKey
FQQDXHKLSCJYPS-UHFFFAOYSA-N
Compound name
5-benzyl-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

355.14667 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15395 181.5
[M+Na]+ 378.13589 189.7
[M-H]- 354.13939 184.0
[M+NH4]+ 373.18049 189.9
[M+K]+ 394.10983 180.7
[M+H-H2O]+ 338.14393 171.6
[M+HCOO]- 400.14487 195.2
[M+CH3COO]- 414.16052 190.0
[M+Na-2H]- 376.12134 182.3
[M]+ 355.14612 182.1
[M]- 355.14722 182.1
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

patents stripe