CID 488796

3-amino-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C20H20N6
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=C(C=C(C=C3)C#N)N)C
InChI
InChI=1S/C20H20N6/c1-12-8-13(2)19(14(3)9-12)25-18-6-7-23-20(26-18)24-17-5-4-15(11-21)10-16(17)22/h4-10H,22H2,1-3H3,(H2,23,24,25,26)
InChIKey
MPAOTCDXEVZJKK-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.17496 Da
Monoisotopic Mass

4.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.