CID 5271605

1-[4-[[2-(4-acetylanilino)-5-methyl-pyrimidin-4-yl]amino]phenyl]ethanone

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CC1=CN=C(N=C1NC2=CC=C(C=C2)C(=O)C)NC3=CC=C(C=C3)C(=O)C
InChI
InChI=1S/C21H20N4O2/c1-13-12-22-21(24-19-10-6-17(7-11-19)15(3)27)25-20(13)23-18-8-4-16(5-9-18)14(2)26/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKey
ZZRRVWBGERNCSG-UHFFFAOYSA-N
Compound name
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.15863 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 187.5
[M+Na]+ 383.14785 193.9
[M-H]- 359.15135 194.9
[M+NH4]+ 378.19245 196.2
[M+K]+ 399.12179 188.4
[M+H-H2O]+ 343.15589 176.1
[M+HCOO]- 405.15683 208.8
[M+CH3COO]- 419.17248 223.3
[M+Na-2H]- 381.13330 190.4
[M]+ 360.15808 187.7
[M]- 360.15918 187.7
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

No patent data available for this compound.