CID 488735

Ethyl n-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]carbamate

Structural Information

Molecular Formula
C21H17Cl2N5O2
SMILES
CCOC(=O)NC1=NC(=NC(=C1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H17Cl2N5O2/c1-2-30-21(29)28-19-11-15(10-16-17(22)4-3-5-18(16)23)26-20(27-19)25-14-8-6-13(12-24)7-9-14/h3-9,11H,2,10H2,1H3,(H2,25,26,27,28,29)
InChIKey
YJLFLUBVJBBZJQ-UHFFFAOYSA-N
Compound name
ethyl N-[2-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.07593 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08321 204.4
[M+Na]+ 464.06515 214.5
[M-H]- 440.06865 208.1
[M+NH4]+ 459.10975 210.4
[M+K]+ 480.03909 205.6
[M+H-H2O]+ 424.07319 187.7
[M+HCOO]- 486.07413 213.5
[M+CH3COO]- 500.08978 238.3
[M+Na-2H]- 462.05060 205.2
[M]+ 441.07538 203.4
[M]- 441.07648 203.4
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

No patent data available for this compound.