CID 486456

Chembl431572

Structural Information

Molecular Formula
C19H17N5S
SMILES
CC1=CC(=C(C(=C1)C)SC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C19H17N5S/c1-12-8-13(2)17(14(3)9-12)25-19-22-11-21-18(24-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H,21,22,23,24)
InChIKey
MMENGDBZOHTAGQ-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trimethylphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

347.12045 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12773 185.6
[M+Na]+ 370.10967 196.9
[M-H]- 346.11317 189.7
[M+NH4]+ 365.15427 193.8
[M+K]+ 386.08361 188.7
[M+H-H2O]+ 330.11771 168.4
[M+HCOO]- 392.11865 197.6
[M+CH3COO]- 406.13430 193.6
[M+Na-2H]- 368.09512 186.8
[M]+ 347.11990 182.4
[M]- 347.12100 182.4
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.