CID 308802

5-(3-phenylpropyl)-2,4,6-pyrimidinetriamine

Structural Information

Molecular Formula
C13H17N5
SMILES
C1=CC=C(C=C1)CCCC2=C(N=C(N=C2N)N)N
InChI
InChI=1S/C13H17N5/c14-11-10(12(15)18-13(16)17-11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H6,14,15,16,17,18)
InChIKey
OAKGJEWLERVOJO-UHFFFAOYSA-N
Compound name
5-(3-phenylpropyl)pyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

243.14839 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15567 156.8
[M+Na]+ 266.13761 164.3
[M-H]- 242.14111 160.0
[M+NH4]+ 261.18221 170.3
[M+K]+ 282.11155 159.0
[M+H-H2O]+ 226.14565 147.6
[M+HCOO]- 288.14659 180.1
[M+CH3COO]- 302.16224 201.2
[M+Na-2H]- 264.12306 161.7
[M]+ 243.14784 152.8
[M]- 243.14894 152.8
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