CID 505460

Schembl14369715

Structural Information

Molecular Formula
C22H18BrN5O2
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)COC)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C22H18BrN5O2/c1-13-8-16(11-25)9-14(2)20(13)30-21-19(23)18(12-29-3)27-22(28-21)26-17-6-4-15(10-24)5-7-17/h4-9H,12H2,1-3H3,(H,26,27,28)
InChIKey
CNQYZAJUHOBXNY-UHFFFAOYSA-N
Compound name
4-[5-bromo-2-(4-cyanoanilino)-6-(methoxymethyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

463.0644 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.07168 191.8
[M+Na]+ 486.05362 203.3
[M-H]- 462.05712 194.4
[M+NH4]+ 481.09822 197.2
[M+K]+ 502.02756 191.1
[M+H-H2O]+ 446.06166 177.1
[M+HCOO]- 508.06260 203.7
[M+CH3COO]- 522.07825 247.0
[M+Na-2H]- 484.03907 191.3
[M]+ 463.06385 197.3
[M]- 463.06495 197.3
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