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

literature stripe

Patent stripe

patents stripe