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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.