CID 16723683

Chembl242189

Structural Information

Molecular Formula
C23H20N6
SMILES
CCC1=C(C(=CC(=C1)/C=C/C#N)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C23H20N6/c1-3-19-14-18(5-4-11-24)13-16(2)22(19)28-21-10-12-26-23(29-21)27-20-8-6-17(15-25)7-9-20/h4-10,12-14H,3H2,1-2H3,(H2,26,27,28,29)/b5-4+
InChIKey
FMACYQZFLAKYTF-SNAWJCMRSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2-ethyl-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.17496 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18224 197.9
[M+Na]+ 403.16418 206.3
[M-H]- 379.16768 200.0
[M+NH4]+ 398.20878 202.3
[M+K]+ 419.13812 198.0
[M+H-H2O]+ 363.17222 178.2
[M+HCOO]- 425.17316 208.0
[M+CH3COO]- 439.18881 201.1
[M+Na-2H]- 401.14963 196.9
[M]+ 380.17441 188.3
[M]- 380.17551 188.3
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

No patent data available for this compound.