CID 505459

Schembl14369686

Structural Information

Molecular Formula
C22H19N5O2
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2)COC)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C22H19N5O2/c1-14-8-17(12-24)9-15(2)21(14)29-20-10-19(13-28-3)26-22(27-20)25-18-6-4-16(11-23)5-7-18/h4-10H,13H2,1-3H3,(H,25,26,27)
InChIKey
WOTRFYMAGQZTRN-UHFFFAOYSA-N
Compound name
4-[2-(4-cyanoanilino)-6-(methoxymethyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.15387 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.161146 192.6
[M+Na]+ 408.143088 202.0
[M-H]- 384.146594 195.3
[M+NH4]+ 403.187693 197.3
[M+K]+ 424.117028 195.3
[M+H-H2O]+ 368.151130 173.1
[M+HCOO]- 430.152071 202.6
[M+CH3COO]- 444.167721 242.4
[M+Na-2H]- 406.128536 191.6
[M]+ 385.15332142 185.8
[M]- 385.15441858 185.8
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