CID 486455

Chembl302551

Structural Information

Molecular Formula
C19H14N6O
SMILES
CC1=CC(=CC(=C1OC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C19H14N6O/c1-12-7-15(10-21)8-13(2)17(12)26-19-23-11-22-18(25-19)24-16-5-3-14(9-20)4-6-16/h3-8,11H,1-2H3,(H,22,23,24,25)
InChIKey
LKZLTYJYIKHOJY-UHFFFAOYSA-N
Compound name
4-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

342.1229 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13018 182.9
[M+Na]+ 365.11212 192.2
[M-H]- 341.11562 184.2
[M+NH4]+ 360.15672 187.4
[M+K]+ 381.08606 185.4
[M+H-H2O]+ 325.12016 162.8
[M+HCOO]- 387.12110 192.3
[M+CH3COO]- 401.13675 187.1
[M+Na-2H]- 363.09757 183.4
[M]+ 342.12235 174.4
[M]- 342.12345 174.4
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