CID 488797

Schembl14439975

Structural Information

Molecular Formula
C20H19N5O
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC(=C(C=C3)C#N)O)C
InChI
InChI=1S/C20H19N5O/c1-12-8-13(2)19(14(3)9-12)24-18-6-7-22-20(25-18)23-16-5-4-15(11-21)17(26)10-16/h4-10,26H,1-3H3,(H2,22,23,24,25)
InChIKey
MZWBATVWHLSXQY-UHFFFAOYSA-N
Compound name
2-hydroxy-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

345.15897 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16625 188.6
[M+Na]+ 368.14819 198.4
[M-H]- 344.15169 192.5
[M+NH4]+ 363.19279 196.5
[M+K]+ 384.12213 190.8
[M+H-H2O]+ 328.15623 171.4
[M+HCOO]- 390.15717 205.7
[M+CH3COO]- 404.17282 196.2
[M+Na-2H]- 366.13364 190.7
[M]+ 345.15842 182.6
[M]- 345.15952 182.6
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

patents stripe