CID 488763

Schembl1181905

Structural Information

Molecular Formula
C17H11Cl2N5O
SMILES
C1=CC(=C(C(=C1)Cl)OC2=NC(=NC(=C2)NC3=CC=C(C=C3)C#N)N)Cl
InChI
InChI=1S/C17H11Cl2N5O/c18-12-2-1-3-13(19)16(12)25-15-8-14(23-17(21)24-15)22-11-6-4-10(9-20)5-7-11/h1-8H,(H3,21,22,23,24)
InChIKey
SAVRWVQKFRBTBF-UHFFFAOYSA-N
Compound name
4-[[2-amino-6-(2,6-dichlorophenoxy)pyrimidin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

371.03406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04134 187.1
[M+Na]+ 394.02328 198.9
[M-H]- 370.02678 190.7
[M+NH4]+ 389.06788 195.5
[M+K]+ 409.99722 189.7
[M+H-H2O]+ 354.03132 171.0
[M+HCOO]- 416.03226 197.3
[M+CH3COO]- 430.04791 194.9
[M+Na-2H]- 392.00873 189.6
[M]+ 371.03351 184.1
[M]- 371.03461 184.1
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