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-bromopyridin-2-yl)-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]+ 423.97258 180.9
[M+Na]+ 445.95452 194.2
[M-H]- 421.95802 188.1
[M+NH4]+ 440.99912 191.9
[M+K]+ 461.92846 177.7
[M+H-H2O]+ 405.96256 177.1
[M+HCOO]- 467.96350 191.3
[M+CH3COO]- 481.97915 192.2
[M+Na-2H]- 443.93997 186.8
[M]+ 422.96475 200.8
[M]- 422.96585 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.