CID 3070106

Brn 5097421

Structural Information

Molecular Formula
C15H16Br2ClN3
SMILES
CC1=NC(=C(C(=N1)Cl)CC(CBr)Br)NCC2=CC=CC=C2
InChI
InChI=1S/C15H16Br2ClN3/c1-10-20-14(18)13(7-12(17)8-16)15(21-10)19-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,19,20,21)
InChIKey
BYDDQTQOWUEJJU-UHFFFAOYSA-N
Compound name
N-benzyl-6-chloro-5-(2,3-dibromopropyl)-2-methylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.93994 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.94722 167.8
[M+Na]+ 453.92916 177.9
[M-H]- 429.93266 174.3
[M+NH4]+ 448.97376 181.2
[M+K]+ 469.90310 159.9
[M+H-H2O]+ 413.93720 174.0
[M+HCOO]- 475.93814 178.1
[M+CH3COO]- 489.95379 223.7
[M+Na-2H]- 451.91461 173.1
[M]+ 430.93939 203.5
[M]- 430.94049 203.5
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.