CID 488761

2,4-pyrimidinediamine, n4-(4-bromophenyl)-6-[(2,6-dichlorophenyl)methyl]-5-methyl-

Structural Information

Molecular Formula
C18H15BrCl2N4
SMILES
CC1=C(N=C(N=C1NC2=CC=C(C=C2)Br)N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H15BrCl2N4/c1-10-16(9-13-14(20)3-2-4-15(13)21)24-18(22)25-17(10)23-12-7-5-11(19)6-8-12/h2-8H,9H2,1H3,(H3,22,23,24,25)
InChIKey
KZLFBGWVZBCJTR-UHFFFAOYSA-N
Compound name
4-N-(4-bromophenyl)-6-[(2,6-dichlorophenyl)methyl]-5-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.98572 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.99300 188.6
[M+Na]+ 458.97494 201.9
[M-H]- 434.97844 197.1
[M+NH4]+ 454.01954 200.6
[M+K]+ 474.94888 185.3
[M+H-H2O]+ 418.98298 185.3
[M+HCOO]- 480.98392 199.5
[M+CH3COO]- 494.99957 200.0
[M+Na-2H]- 456.96039 192.3
[M]+ 435.98517 209.1
[M]- 435.98627 209.1
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.