CID 10253524

Chembl70309

Structural Information

Molecular Formula
C20H18BrN5O3
SMILES
CC1=C(C=CC(=C1)NC(=O)NC(=O)C2=CC=CC=C2NC)OC3=NC=C(C=N3)Br
InChI
InChI=1S/C20H18BrN5O3/c1-12-9-14(7-8-17(12)29-20-23-10-13(21)11-24-20)25-19(28)26-18(27)15-5-3-4-6-16(15)22-2/h3-11,22H,1-2H3,(H2,25,26,27,28)
InChIKey
QPXHZBJIVOTXDI-UHFFFAOYSA-N
Compound name
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(methylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.0593 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.06658 194.1
[M+Na]+ 478.04852 201.7
[M-H]- 454.05202 203.4
[M+NH4]+ 473.09312 202.6
[M+K]+ 494.02246 189.3
[M+H-H2O]+ 438.05656 188.3
[M+HCOO]- 500.05750 214.1
[M+CH3COO]- 514.07315 232.8
[M+Na-2H]- 476.03397 199.1
[M]+ 455.05875 212.6
[M]- 455.05985 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.