CID 505477

Schembl5346829

Structural Information

Molecular Formula
C21H19BrN6O
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=C2Br)C(=O)N)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C21H19BrN6O/c1-11-8-12(2)17(13(3)9-11)26-20-16(22)18(19(24)29)27-21(28-20)25-15-6-4-14(10-23)5-7-15/h4-9H,1-3H3,(H2,24,29)(H2,25,26,27,28)
InChIKey
WMARVTJIFRNLQT-UHFFFAOYSA-N
Compound name
5-bromo-2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

450.08038 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08766 200.5
[M+Na]+ 473.06960 211.5
[M-H]- 449.07310 205.7
[M+NH4]+ 468.11420 207.9
[M+K]+ 489.04354 196.9
[M+H-H2O]+ 433.07764 188.0
[M+HCOO]- 495.07858 217.6
[M+CH3COO]- 509.09423 243.3
[M+Na-2H]- 471.05505 201.0
[M]+ 450.07983 210.5
[M]- 450.08093 210.5
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

patents stripe