CID 486405

205381-66-4

Structural Information

Molecular Formula
C21H22N6
SMILES
CC1=CC(=C(C(=C1C)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)C
InChI
InChI=1S/C21H22N6/c1-12-9-13(2)15(4)18(14(12)3)10-19-25-20(23)27-21(26-19)24-17-7-5-16(11-22)6-8-17/h5-9H,10H2,1-4H3,(H3,23,24,25,26,27)
InChIKey
JLFIGWIBNSPGAG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,3,5,6-tetramethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.19058 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19786 193.2
[M+Na]+ 381.17980 203.5
[M-H]- 357.18330 196.5
[M+NH4]+ 376.22440 199.9
[M+K]+ 397.15374 195.6
[M+H-H2O]+ 341.18784 175.1
[M+HCOO]- 403.18878 209.2
[M+CH3COO]- 417.20443 200.4
[M+Na-2H]- 379.16525 193.6
[M]+ 358.19003 187.7
[M]- 358.19113 187.7
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.