CID 15956134

Chembl383343

Structural Information

Molecular Formula
C15H16BrClN4O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=C(C(=N2)N)Br)Cl)C
InChI
InChI=1S/C15H16BrClN4O/c1-9(2)5-6-22-13-7-10(3-4-12(13)17)20-15-19-8-11(16)14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21)
InChIKey
SKEQUKTUJHPBJV-UHFFFAOYSA-N
Compound name
5-bromo-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.0196 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.02688 176.7
[M+Na]+ 405.00882 188.0
[M-H]- 381.01232 182.8
[M+NH4]+ 400.05342 190.2
[M+K]+ 420.98276 173.1
[M+H-H2O]+ 365.01686 173.6
[M+HCOO]- 427.01780 191.8
[M+CH3COO]- 441.03345 217.4
[M+Na-2H]- 402.99427 180.7
[M]+ 382.01905 196.7
[M]- 382.02015 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.