CID 3048910

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

431.04153 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04881 176.9
[M+Na]+ 454.03075 187.8
[M-H]- 430.03425 182.6
[M+NH4]+ 449.07535 185.2
[M+K]+ 470.00469 171.6
[M+H-H2O]+ 414.03879 173.4
[M+HCOO]- 476.03973 189.3
[M+CH3COO]- 490.05538 187.4
[M+Na-2H]- 452.01620 183.2
[M]+ 431.04098 196.7
[M]- 431.04208 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