CID 505451

Schembl14369734

Structural Information

Molecular Formula
C20H14Cl2N6O2
SMILES
C1CN(OC1=O)C2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C20H14Cl2N6O2/c21-15-2-1-3-16(22)14(15)10-17-25-19(24-13-6-4-12(11-23)5-7-13)27-20(26-17)28-9-8-18(29)30-28/h1-7H,8-10H2,(H,24,25,26,27)
InChIKey
BJZBOKCFGUUINH-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(5-oxo-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

440.05554 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06282 200.3
[M+Na]+ 463.04476 211.3
[M-H]- 439.04826 203.9
[M+NH4]+ 458.08936 203.7
[M+K]+ 479.01870 202.2
[M+H-H2O]+ 423.05280 180.6
[M+HCOO]- 485.05374 204.8
[M+CH3COO]- 499.06939 206.1
[M+Na-2H]- 461.03021 199.0
[M]+ 440.05499 197.2
[M]- 440.05609 197.2
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