CID 505456

Schembl14369714

Structural Information

Molecular Formula
C20H16Cl2N6O2
SMILES
C1C(CON1C2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl)O
InChI
InChI=1S/C20H16Cl2N6O2/c21-16-2-1-3-17(22)15(16)8-18-25-19(24-13-6-4-12(9-23)5-7-13)27-20(26-18)28-10-14(29)11-30-28/h1-7,14,29H,8,10-11H2,(H,24,25,26,27)
InChIKey
YQKDGEYRBNAGHD-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

442.07117 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.07845 199.6
[M+Na]+ 465.06039 210.0
[M-H]- 441.06389 202.2
[M+NH4]+ 460.10499 202.5
[M+K]+ 481.03433 200.9
[M+H-H2O]+ 425.06843 180.4
[M+HCOO]- 487.06937 202.9
[M+CH3COO]- 501.08502 205.0
[M+Na-2H]- 463.04584 198.3
[M]+ 442.07062 195.8
[M]- 442.07172 195.8
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.