CID 486449

4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile

Structural Information

Molecular Formula
C19H18N6
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25)
InChIKey
SOPKWXMQSHLEKD-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

63
Patents

330.1593 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16658 182.8
[M+Na]+ 353.14852 192.4
[M-H]- 329.15202 186.1
[M+NH4]+ 348.19312 190.2
[M+K]+ 369.12246 184.8
[M+H-H2O]+ 313.15656 164.5
[M+HCOO]- 375.15750 200.0
[M+CH3COO]- 389.17315 190.5
[M+Na-2H]- 351.13397 186.7
[M]+ 330.15875 176.9
[M]- 330.15985 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe