CID 488746

2,4-pyrimidinediamine, n2-(4-bromo-2-pyridinyl)-6-[(2,6-dichlorophenyl)methyl]-

Structural Information

Molecular Formula
C16H12BrCl2N5
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=NC=CC(=C3)Br)N)Cl
InChI
InChI=1S/C16H12BrCl2N5/c17-9-4-5-21-15(6-9)24-16-22-10(8-14(20)23-16)7-11-12(18)2-1-3-13(11)19/h1-6,8H,7H2,(H3,20,21,22,23,24)
InChIKey
PVKUNLTULZUHCX-UHFFFAOYSA-N
Compound name
2-N-(4-bromo-2-pyridinyl)-6-[(2,6-dichlorophenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.9653 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.972576 180.9
[M+Na]+ 445.954518 194.2
[M-H]- 421.958024 188.1
[M+NH4]+ 440.999123 191.9
[M+K]+ 461.928458 177.7
[M+H-H2O]+ 405.962560 177.1
[M+HCOO]- 467.963501 191.3
[M+CH3COO]- 481.979151 192.2
[M+Na-2H]- 443.939966 186.8
[M]+ 422.96475142 200.8
[M]- 422.96584858 200.8
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.