CID 486406

Chembl304055

Structural Information

Molecular Formula
C20H20N6
SMILES
CC1=CC(=C(C(=C1)C)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C20H20N6/c1-12-8-13(2)17(14(3)9-12)10-18-24-19(22)26-20(25-18)23-16-6-4-15(11-21)5-7-16/h4-9H,10H2,1-3H3,(H3,22,23,24,25,26)
InChIKey
IUPJIZMROJUUDI-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,4,6-trimethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.17496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.18224 188.4
[M+Na]+ 367.16418 198.4
[M-H]- 343.16768 191.5
[M+NH4]+ 362.20878 195.4
[M+K]+ 383.13812 190.5
[M+H-H2O]+ 327.17222 170.2
[M+HCOO]- 389.17316 204.8
[M+CH3COO]- 403.18881 195.7
[M+Na-2H]- 365.14963 190.1
[M]+ 344.17441 182.3
[M]- 344.17551 182.3
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.