CID 373572

Nsc650025

Structural Information

Molecular Formula
C17H11BrClN3O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)N3C(C(C3=O)Cl)C4=C(C=CC(=C4)Br)O
InChI
InChI=1S/C17H11BrClN3O3/c18-9-5-6-13(23)11(7-9)15-14(19)17(25)22(15)21-8-20-12-4-2-1-3-10(12)16(21)24/h1-8,14-15,23H
InChIKey
XGSHANLWPNTAHV-UHFFFAOYSA-N
Compound name
3-[2-(5-bromo-2-hydroxyphenyl)-3-chloro-4-oxoazetidin-1-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.96722 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.97450 172.0
[M+Na]+ 441.95644 185.7
[M-H]- 417.95994 179.9
[M+NH4]+ 437.00104 178.2
[M+K]+ 457.93038 174.9
[M+H-H2O]+ 401.96448 164.4
[M+HCOO]- 463.96542 182.3
[M+CH3COO]- 477.98107 184.0
[M+Na-2H]- 439.94189 176.9
[M]+ 418.96667 200.8
[M]- 418.96777 200.8
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

No patent data available for this compound.