CID 488792

Schembl1181752

Structural Information

Molecular Formula
C20H18BrN5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C)NC3=CC=C(C=C3)C#N)C)Br
InChI
InChI=1S/C20H18BrN5/c1-12-8-16(21)9-13(2)18(12)25-19-14(3)11-23-20(26-19)24-17-6-4-15(10-22)5-7-17/h4-9,11H,1-3H3,(H2,23,24,25,26)
InChIKey
BMCJDMQCNMPDEX-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromo-2,6-dimethylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

407.07455 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08183 188.5
[M+Na]+ 430.06377 200.8
[M-H]- 406.06727 194.2
[M+NH4]+ 425.10837 198.3
[M+K]+ 446.03771 185.6
[M+H-H2O]+ 390.07181 176.9
[M+HCOO]- 452.07275 206.6
[M+CH3COO]- 466.08840 197.8
[M+Na-2H]- 428.04922 191.9
[M]+ 407.07400 199.6
[M]- 407.07510 199.6
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