CID 488741

N2-(4-bromophenyl)-6-[(2,6-dichlorophenyl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H13BrCl2N4
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)Br)N)Cl
InChI
InChI=1S/C17H13BrCl2N4/c18-10-4-6-11(7-5-10)22-17-23-12(9-16(21)24-17)8-13-14(19)2-1-3-15(13)20/h1-7,9H,8H2,(H3,21,22,23,24)
InChIKey
OZQUYXIQLFDHJW-UHFFFAOYSA-N
Compound name
2-N-(4-bromophenyl)-6-[(2,6-dichlorophenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.97006 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.977336 183.4
[M+Na]+ 444.959278 196.4
[M-H]- 420.962784 191.7
[M+NH4]+ 440.003883 195.7
[M+K]+ 460.933218 179.9
[M+H-H2O]+ 404.967320 180.2
[M+HCOO]- 466.968261 194.7
[M+CH3COO]- 480.983911 194.9
[M+Na-2H]- 442.944726 188.5
[M]+ 421.96951142 203.3
[M]- 421.97060858 203.3
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.