CID 231731

N4,n6-bis(4-chlorophenyl)pyrimidine-2,4,6-triamine

Structural Information

Molecular Formula
C16H13Cl2N5
SMILES
C1=CC(=CC=C1NC2=CC(=NC(=N2)N)NC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H13Cl2N5/c17-10-1-5-12(6-2-10)20-14-9-15(23-16(19)22-14)21-13-7-3-11(18)4-8-13/h1-9H,(H4,19,20,21,22,23)
InChIKey
WWBMPSXRTRZHJM-UHFFFAOYSA-N
Compound name
4-N,6-N-bis(4-chlorophenyl)pyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

345.0548 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06208 177.6
[M+Na]+ 368.04402 186.9
[M-H]- 344.04752 183.6
[M+NH4]+ 363.08862 188.3
[M+K]+ 384.01796 178.4
[M+H-H2O]+ 328.05206 167.9
[M+HCOO]- 390.05300 192.4
[M+CH3COO]- 404.06865 187.4
[M+Na-2H]- 366.02947 183.4
[M]+ 345.05425 178.2
[M]- 345.05535 178.2
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