CID 488795

Schembl1181675

Structural Information

Molecular Formula
C21H19Br2N5
SMILES
CC1=CN=C(N=C1NC2=C(C=C(C=C2Br)C(C)C)Br)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H19Br2N5/c1-12(2)15-8-17(22)19(18(23)9-15)27-20-13(3)11-25-21(28-20)26-16-6-4-14(10-24)5-7-16/h4-9,11-12H,1-3H3,(H2,25,26,27,28)
InChIKey
UAMROCZGVWMDQT-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dibromo-4-propan-2-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

499.00073 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.00801 181.3
[M+Na]+ 521.98995 191.1
[M-H]- 497.99345 185.7
[M+NH4]+ 517.03455 189.4
[M+K]+ 537.96389 173.3
[M+H-H2O]+ 481.99799 178.6
[M+HCOO]- 543.99893 195.6
[M+CH3COO]- 558.01458 189.5
[M+Na-2H]- 519.97540 183.8
[M]+ 499.00018 206.7
[M]- 499.00128 206.7
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