CID 5274631

4-[[4-[2-bromo-4-[(e)-2-cyanoprop-1-enyl]anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C21H15BrN6
SMILES
C/C(=C\C1=CC(=C(C=C1)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Br)/C#N
InChI
InChI=1S/C21H15BrN6/c1-14(12-23)10-16-4-7-19(18(22)11-16)27-20-8-9-25-21(28-20)26-17-5-2-15(13-24)3-6-17/h2-11H,1H3,(H2,25,26,27,28)/b14-10+
InChIKey
GORLGRUNLLWNKW-GXDHUFHOSA-N
Compound name
4-[[4-[2-bromo-4-[(E)-2-cyanoprop-1-enyl]anilino]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 192.8
[M+Na]+ 453.04339 202.8
[M-H]- 429.04689 194.5
[M+NH4]+ 448.08799 198.2
[M+K]+ 469.01733 189.2
[M+H-H2O]+ 413.05143 177.8
[M+HCOO]- 475.05237 204.5
[M+CH3COO]- 489.06802 197.1
[M+Na-2H]- 451.02884 193.0
[M]+ 430.05362 194.4
[M]- 430.05472 194.4
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.