CID 488766

Pv6cde4rth

Structural Information

Molecular Formula
C19H17N5
SMILES
CC1=C(C(=CC=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C19H17N5/c1-13-4-3-5-14(2)18(13)23-17-10-11-21-19(24-17)22-16-8-6-15(12-20)7-9-16/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKey
ZLDVCBHUWLWCTP-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

79
Patents

315.1484 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15568 179.7
[M+Na]+ 338.13762 188.9
[M-H]- 314.14112 184.1
[M+NH4]+ 333.18222 188.8
[M+K]+ 354.11156 181.1
[M+H-H2O]+ 298.14566 162.1
[M+HCOO]- 360.14660 198.3
[M+CH3COO]- 374.16225 187.9
[M+Na-2H]- 336.12307 184.1
[M]+ 315.14785 173.1
[M]- 315.14895 173.1
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.