CID 486404

Chembl70745

Structural Information

Molecular Formula
C19H18N6
SMILES
CC1=CC(=CC(=C1)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C19H18N6/c1-12-7-13(2)9-15(8-12)10-17-23-18(21)25-19(24-17)22-16-5-3-14(11-20)4-6-16/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChIKey
QJTBAKXOCBWUBZ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(3,5-dimethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1593 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16658 183.5
[M+Na]+ 353.14852 193.2
[M-H]- 329.15202 186.4
[M+NH4]+ 348.19312 190.8
[M+K]+ 369.12246 185.3
[M+H-H2O]+ 313.15656 165.3
[M+HCOO]- 375.15750 200.2
[M+CH3COO]- 389.17315 191.0
[M+Na-2H]- 351.13397 186.5
[M]+ 330.15875 176.8
[M]- 330.15985 176.8
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

No patent data available for this compound.