CID 486372

4-[[4-amino-6-(2,4,6-trimethylphenyl)sulfanyl-pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C20H19N5S
SMILES
CC1=CC(=C(C(=C1)C)SC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C20H19N5S/c1-12-8-13(2)19(14(3)9-12)26-18-10-17(22)24-20(25-18)23-16-6-4-15(11-21)5-7-16/h4-10H,1-3H3,(H3,22,23,24,25)
InChIKey
JMSSTKNXONPLTD-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.1361 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14338 193.1
[M+Na]+ 384.12532 204.0
[M-H]- 360.12882 198.3
[M+NH4]+ 379.16992 201.8
[M+K]+ 400.09926 195.6
[M+H-H2O]+ 344.13336 176.5
[M+HCOO]- 406.13430 206.3
[M+CH3COO]- 420.14995 200.8
[M+Na-2H]- 382.11077 192.6
[M]+ 361.13555 188.8
[M]- 361.13665 188.8
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

No patent data available for this compound.