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]+ 422.97734 183.4
[M+Na]+ 444.95928 196.4
[M-H]- 420.96278 191.7
[M+NH4]+ 440.00388 195.7
[M+K]+ 460.93322 179.9
[M+H-H2O]+ 404.96732 180.2
[M+HCOO]- 466.96826 194.7
[M+CH3COO]- 480.98391 194.9
[M+Na-2H]- 442.94473 188.5
[M]+ 421.96951 203.3
[M]- 421.97061 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.