CID 3048912

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

Structural Information

Molecular Formula
C15H18N6OS2
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=NC=CS3
InChI
InChI=1S/C15H18N6OS2/c1-10-12(20-9-19-10)8-23-4-2-17-15-18-7-11(14(22)21-15)6-13-16-3-5-24-13/h3,5,7,9H,2,4,6,8H2,1H3,(H,19,20)(H2,17,18,21,22)
InChIKey
PTAVKDQBVPYPPR-UHFFFAOYSA-N
Compound name
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(1,3-thiazol-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

362.09836 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10564 175.9
[M+Na]+ 385.08758 187.4
[M-H]- 361.09108 178.7
[M+NH4]+ 380.13218 185.7
[M+K]+ 401.06152 178.5
[M+H-H2O]+ 345.09562 168.3
[M+HCOO]- 407.09656 186.9
[M+CH3COO]- 421.11221 185.5
[M+Na-2H]- 383.07303 174.4
[M]+ 362.09781 179.6
[M]- 362.09891 179.6
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