CID 3008641

1-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

Structural Information

Molecular Formula
C20H18N4O2
SMILES
CC(=O)C1=CC=C(C=C1)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)C
InChI
InChI=1S/C20H18N4O2/c1-13(25)15-3-7-17(8-4-15)22-19-11-12-21-20(24-19)23-18-9-5-16(6-10-18)14(2)26/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKey
KFVFQDZHYWQWMW-UHFFFAOYSA-N
Compound name
1-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.14297 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 182.4
[M+Na]+ 369.13219 188.3
[M-H]- 345.13569 189.5
[M+NH4]+ 364.17679 191.4
[M+K]+ 385.10613 182.9
[M+H-H2O]+ 329.14023 171.0
[M+HCOO]- 391.14117 204.0
[M+CH3COO]- 405.15682 219.1
[M+Na-2H]- 367.11764 186.6
[M]+ 346.14242 181.8
[M]- 346.14352 181.8
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.