CID 457386

Nsc337828

Structural Information

Molecular Formula
C12H15N5
SMILES
C1=CC=C(C=C1)CCC2=C(N=C(N=C2N)N)N
InChI
InChI=1S/C12H15N5/c13-10-9(11(14)17-12(15)16-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,13,14,15,16,17)
InChIKey
HAUXUMNDBGEUDB-UHFFFAOYSA-N
Compound name
5-(2-phenylethyl)pyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

229.13275 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.14003 152.5
[M+Na]+ 252.12197 160.5
[M-H]- 228.12547 155.8
[M+NH4]+ 247.16657 166.5
[M+K]+ 268.09591 155.3
[M+H-H2O]+ 212.13001 143.5
[M+HCOO]- 274.13095 176.2
[M+CH3COO]- 288.14660 198.2
[M+Na-2H]- 250.10742 157.9
[M]+ 229.13220 148.2
[M]- 229.13330 148.2
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

No patent data available for this compound.