CID 3048914

4(1h)-pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(3-pyridinylmethyl)-, trihydrobromide

Structural Information

Molecular Formula
C18H18BrN5OS
SMILES
C1=CC(=CN=C1)CC2=CN=C(NC2=O)NCCSCC3=C(C=CC=N3)Br
InChI
InChI=1S/C18H18BrN5OS/c19-15-4-2-6-21-16(15)12-26-8-7-22-18-23-11-14(17(25)24-18)9-13-3-1-5-20-10-13/h1-6,10-11H,7-9,12H2,(H2,22,23,24,25)
InChIKey
ZOUZZCWWNKSAQM-UHFFFAOYSA-N
Compound name
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

431.04153 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.048806 176.9
[M+Na]+ 454.030748 187.8
[M-H]- 430.034254 182.6
[M+NH4]+ 449.075353 185.2
[M+K]+ 470.004688 171.6
[M+H-H2O]+ 414.038790 173.4
[M+HCOO]- 476.039731 189.3
[M+CH3COO]- 490.055381 187.4
[M+Na-2H]- 452.016196 183.2
[M]+ 431.04098142 196.7
[M]- 431.04207858 196.7
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