CID 486452

Chembl305838

Structural Information

Molecular Formula
C19H15N7
SMILES
CC1=CC(=CC(=C1NC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C19H15N7/c1-12-7-15(10-21)8-13(2)17(12)25-19-23-11-22-18(26-19)24-16-5-3-14(9-20)4-6-16/h3-8,11H,1-2H3,(H2,22,23,24,25,26)
InChIKey
SRWPURYQLUYTFE-UHFFFAOYSA-N
Compound name
4-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.1389 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14618 185.5
[M+Na]+ 364.12812 194.1
[M-H]- 340.13162 186.6
[M+NH4]+ 359.17272 189.8
[M+K]+ 380.10206 187.3
[M+H-H2O]+ 324.13616 165.4
[M+HCOO]- 386.13710 195.3
[M+CH3COO]- 400.15275 189.2
[M+Na-2H]- 362.11357 186.1
[M]+ 341.13835 175.7
[M]- 341.13945 175.7
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.