CID 3078851

122945-89-5

Structural Information

Molecular Formula
C18H18BrN5OS
SMILES
C1=CC(=C(N=C1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=NC=C3)Br
InChI
InChI=1S/C18H18BrN5OS/c19-15-2-1-5-21-16(15)12-26-9-8-22-18-23-11-14(17(25)24-18)10-13-3-6-20-7-4-13/h1-7,11H,8-10,12H2,(H2,22,23,24,25)
InChIKey
MHYLRSCNIOCCDP-UHFFFAOYSA-N
Compound name
2-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethylamino]-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 180.5
[M+Na]+ 454.03075 186.2
[M+NH4]+ 449.07535 183.5
[M+K]+ 470.00469 182.8
[M-H]- 430.03425 183.4
[M+Na-2H]- 452.01620 187.1
[M]+ 431.04098 181.4
[M]- 431.04208 181.4
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