CID 5270789

Chembl2096760

Structural Information

Molecular Formula
C23H20N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C(/C)\C#N
InChI
InChI=1S/C23H20N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-12H,1-3H3,(H2,26,27,28,29)/b15-10-
InChIKey
ACBYVLBXWQRIRC-GDNBJRDFSA-N
Compound name
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

380.17496 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18224 199.7
[M+Na]+ 403.16418 207.8
[M-H]- 379.16768 201.8
[M+NH4]+ 398.20878 204.0
[M+K]+ 419.13812 199.9
[M+H-H2O]+ 363.17222 180.1
[M+HCOO]- 425.17316 209.1
[M+CH3COO]- 439.18881 202.7
[M+Na-2H]- 401.14963 197.8
[M]+ 380.17441 189.7
[M]- 380.17551 189.7
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