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

literature stripe

Patent stripe

patents stripe