CID 505473

Methyl 2-(4-cyanoanilino)-6-(4-cyano-2,6-dimethyl-anilino)pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C22H18N6O2
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=C2)C(=O)OC)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C22H18N6O2/c1-13-8-16(12-24)9-14(2)20(13)27-19-10-18(21(29)30-3)26-22(28-19)25-17-6-4-15(11-23)5-7-17/h4-10H,1-3H3,(H2,25,26,27,28)
InChIKey
QBCMIDSQFNBEDZ-UHFFFAOYSA-N
Compound name
methyl 2-(4-cyanoanilino)-6-(4-cyano-2,6-dimethylanilino)pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1491 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15638 199.7
[M+Na]+ 421.13832 208.1
[M-H]- 397.14182 202.2
[M+NH4]+ 416.18292 203.5
[M+K]+ 437.11226 201.9
[M+H-H2O]+ 381.14636 180.1
[M+HCOO]- 443.14730 209.6
[M+CH3COO]- 457.16295 245.5
[M+Na-2H]- 419.12377 197.8
[M]+ 398.14855 191.4
[M]- 398.14965 191.4
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.