CID 488722

Schembl5497878

Structural Information

Molecular Formula
C22H21Cl2N5O2
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCOCCO)Cl
InChI
InChI=1S/C22H21Cl2N5O2/c23-19-2-1-3-20(24)18(19)12-17-13-21(26-8-10-31-11-9-30)29-22(28-17)27-16-6-4-15(14-25)5-7-16/h1-7,13,30H,8-12H2,(H2,26,27,28,29)
InChIKey
GRGPIFBLGPIVFO-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[2-(2-hydroxyethoxy)ethylamino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

457.10724 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.11452 205.7
[M+Na]+ 480.09646 214.9
[M-H]- 456.09996 208.0
[M+NH4]+ 475.14106 210.6
[M+K]+ 496.07040 205.4
[M+H-H2O]+ 440.10450 189.0
[M+HCOO]- 502.10544 214.0
[M+CH3COO]- 516.12109 239.8
[M+Na-2H]- 478.08191 207.0
[M]+ 457.10669 204.8
[M]- 457.10779 204.8
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

patents stripe