CID 505454

Schembl13363714

Structural Information

Molecular Formula
C18H10Cl2N6
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)C#N)Cl
InChI
InChI=1S/C18H10Cl2N6/c19-14-2-1-3-15(20)13(14)8-16-24-17(10-22)26-18(25-16)23-12-6-4-11(9-21)5-7-12/h1-7H,8H2,(H,23,24,25,26)
InChIKey
URMIPFBCMXNJNK-UHFFFAOYSA-N
Compound name
4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.0344 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04168 185.1
[M+Na]+ 403.02362 196.0
[M-H]- 379.02712 185.8
[M+NH4]+ 398.06822 189.8
[M+K]+ 418.99756 187.0
[M+H-H2O]+ 363.03166 166.1
[M+HCOO]- 425.03260 188.5
[M+CH3COO]- 439.04825 189.0
[M+Na-2H]- 401.00907 185.3
[M]+ 380.03385 178.1
[M]- 380.03495 178.1
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