CID 198472

5-chloro-2,4,6-triethyleneiminopyrimidine

Structural Information

Molecular Formula
C13H18ClN5
SMILES
C1CN(C1)C2=C(C(=NC(=N2)N3CCC3)N4CCC4)Cl
InChI
InChI=1S/C13H18ClN5/c14-10-11(17-4-1-5-17)15-13(19-8-3-9-19)16-12(10)18-6-2-7-18/h1-9H2
InChIKey
IHDVJHWKYBIOBA-UHFFFAOYSA-N
Compound name
2,4,6-tris(azetidin-1-yl)-5-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13234 140.4
[M+Na]+ 302.11428 145.2
[M-H]- 278.11778 143.3
[M+NH4]+ 297.15888 133.8
[M+K]+ 318.08822 148.3
[M+H-H2O]+ 262.12232 119.0
[M+HCOO]- 324.12326 146.8
[M+CH3COO]- 338.13891 220.6
[M+Na-2H]- 300.09973 143.0
[M]+ 279.12451 159.8
[M]- 279.12561 159.8
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

No patent data available for this compound.