CID 486366

Schembl1182238

Structural Information

Molecular Formula
C20H20N6
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C20H20N6/c1-12-8-13(2)19(14(3)9-12)25-18-10-17(22)24-20(26-18)23-16-6-4-15(11-21)5-7-16/h4-10H,1-3H3,(H4,22,23,24,25,26)
InChIKey
ZXADWTHROBRDDC-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

61
Patents

344.17496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.18224 190.2
[M+Na]+ 367.16418 199.7
[M-H]- 343.16768 194.8
[M+NH4]+ 362.20878 198.3
[M+K]+ 383.13812 192.1
[M+H-H2O]+ 327.17222 172.8
[M+HCOO]- 389.17316 208.8
[M+CH3COO]- 403.18881 197.7
[M+Na-2H]- 365.14963 192.2
[M]+ 344.17441 183.2
[M]- 344.17551 183.2
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