CID 516687

5-phenethylpyrimidine-2,4-diamine

Structural Information

Molecular Formula
C12H14N4
SMILES
C1=CC=C(C=C1)CCC2=CN=C(N=C2N)N
InChI
InChI=1S/C12H14N4/c13-11-10(8-15-12(14)16-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)
InChIKey
BEESSKJNILHXMI-UHFFFAOYSA-N
Compound name
5-(2-phenylethyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

214.12184 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.129116 148.3
[M+Na]+ 237.111058 156.1
[M-H]- 213.114564 151.7
[M+NH4]+ 232.155663 163.2
[M+K]+ 253.084998 151.3
[M+H-H2O]+ 197.119100 139.3
[M+HCOO]- 259.120041 171.6
[M+CH3COO]- 273.135691 160.0
[M+Na-2H]- 235.096506 155.0
[M]+ 214.12129142 145.1
[M]- 214.12238858 145.1
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

patents stripe