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]+ 386.16115 192.6
[M+Na]+ 408.14309 202.0
[M-H]- 384.14659 195.3
[M+NH4]+ 403.18769 197.3
[M+K]+ 424.11703 195.3
[M+H-H2O]+ 368.15113 173.1
[M+HCOO]- 430.15207 202.6
[M+CH3COO]- 444.16772 242.4
[M+Na-2H]- 406.12854 191.6
[M]+ 385.15332 185.8
[M]- 385.15442 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