CID 488781

Chembl70863

Structural Information

Molecular Formula
C20H18N4S
SMILES
CC1=CC(=C(C(=C1)C)SC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C20H18N4S/c1-13-10-14(2)19(15(3)11-13)25-18-8-9-22-20(24-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H,22,23,24)
InChIKey
WLIJMXMULLFRAH-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

65
Patents

346.1252 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13248 187.5
[M+Na]+ 369.11442 198.7
[M-H]- 345.11792 193.0
[M+NH4]+ 364.15902 197.1
[M+K]+ 385.08836 190.3
[M+H-H2O]+ 329.12246 170.9
[M+HCOO]- 391.12340 200.6
[M+CH3COO]- 405.13905 195.9
[M+Na-2H]- 367.09987 188.1
[M]+ 346.12465 184.4
[M]- 346.12575 184.4
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