CID 488736

Schembl1182190

Structural Information

Molecular Formula
C20H15Cl2N5O
SMILES
CC(=O)NC1=NC(=NC(=C1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H15Cl2N5O/c1-12(28)24-19-10-15(9-16-17(21)3-2-4-18(16)22)26-20(27-19)25-14-7-5-13(11-23)6-8-14/h2-8,10H,9H2,1H3,(H2,24,25,26,27,28)
InChIKey
FYMRZZKQGXPZKX-UHFFFAOYSA-N
Compound name
N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

411.06537 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07265 199.1
[M+Na]+ 434.05459 209.8
[M-H]- 410.05809 202.9
[M+NH4]+ 429.09919 206.2
[M+K]+ 450.02853 200.2
[M+H-H2O]+ 394.06263 182.6
[M+HCOO]- 456.06357 208.3
[M+CH3COO]- 470.07922 205.9
[M+Na-2H]- 432.04004 200.1
[M]+ 411.06482 196.7
[M]- 411.06592 196.7
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

patents stripe