CID 309506

20535-63-1

Structural Information

Molecular Formula
C12H10ClN5
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)CC#N)Cl
InChI
InChI=1S/C12H10ClN5/c13-8-3-1-7(2-4-8)10-9(5-6-14)17-12(16)18-11(10)15/h1-4H,5H2,(H4,15,16,17,18)
InChIKey
FWGCWRTVBYBLHJ-UHFFFAOYSA-N
Compound name
2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

259.06247 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06975 161.0
[M+Na]+ 282.05169 172.4
[M-H]- 258.05519 163.0
[M+NH4]+ 277.09629 173.4
[M+K]+ 298.02563 165.7
[M+H-H2O]+ 242.05973 146.3
[M+HCOO]- 304.06067 175.7
[M+CH3COO]- 318.07632 170.7
[M+Na-2H]- 280.03714 164.4
[M]+ 259.06192 155.0
[M]- 259.06302 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.