CID 505455

Schembl14369685

Structural Information

Molecular Formula
C20H16Cl2N6O
SMILES
C=CCONC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H16Cl2N6O/c1-2-10-29-28-20-26-18(11-15-16(21)4-3-5-17(15)22)25-19(27-20)24-14-8-6-13(12-23)7-9-14/h2-9H,1,10-11H2,(H2,24,25,26,27,28)
InChIKey
CXPLPEZYFZGPFY-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(prop-2-enoxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

426.07626 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08354 199.0
[M+Na]+ 449.06548 209.2
[M-H]- 425.06898 200.9
[M+NH4]+ 444.11008 204.0
[M+K]+ 465.03942 199.4
[M+H-H2O]+ 409.07352 181.0
[M+HCOO]- 471.07446 207.4
[M+CH3COO]- 485.09011 205.0
[M+Na-2H]- 447.05093 201.2
[M]+ 426.07571 197.1
[M]- 426.07681 197.1
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