CID 5270799

4-[[4-[2-bromo-4-[(e)-2-cyanovinyl]-6-methyl-anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C21H15BrN6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Br)/C=C/C#N
InChI
InChI=1S/C21H15BrN6/c1-14-11-16(3-2-9-23)12-18(22)20(14)27-19-8-10-25-21(28-19)26-17-6-4-15(13-24)5-7-17/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKey
CVXZYZMPSBFPGF-NSCUHMNNSA-N
Compound name
4-[[4-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.05417 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.06145 191.5
[M+Na]+ 453.04339 202.2
[M-H]- 429.04689 193.5
[M+NH4]+ 448.08799 197.2
[M+K]+ 469.01733 188.5
[M+H-H2O]+ 413.05143 176.6
[M+HCOO]- 475.05237 203.9
[M+CH3COO]- 489.06802 196.2
[M+Na-2H]- 451.02884 192.1
[M]+ 430.05362 193.8
[M]- 430.05472 193.8
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.