CID 128803

105128-93-6

Structural Information

Molecular Formula
C18H11BrClN5O5
SMILES
C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)OC3=NC=C(C=N3)Br)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H11BrClN5O5/c19-10-8-21-18(22-9-10)30-15-6-5-11(7-13(15)20)23-17(27)24-16(26)12-3-1-2-4-14(12)25(28)29/h1-9H,(H2,23,24,26,27)
InChIKey
WKXWMGOTZJGIIK-UHFFFAOYSA-N
Compound name
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

104
Patents

490.9632 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.97048 194.3
[M+Na]+ 513.95242 201.5
[M-H]- 489.95592 203.4
[M+NH4]+ 508.99702 201.3
[M+K]+ 529.92636 185.3
[M+H-H2O]+ 473.96046 193.4
[M+HCOO]- 535.96140 210.4
[M+CH3COO]- 549.97705 226.4
[M+Na-2H]- 511.93787 201.5
[M]+ 490.96265 214.0
[M]- 490.96375 214.0
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

patents stripe