CID 373573

Nsc650026

Structural Information

Molecular Formula
C17H10Br2ClN3O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)N3C(C(C3=O)Cl)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C17H10Br2ClN3O3/c18-8-5-10(15(24)11(19)6-8)14-13(20)17(26)23(14)22-7-21-12-4-2-1-3-9(12)16(22)25/h1-7,13-14,24H
InChIKey
YIMYRGPQEMTRNW-UHFFFAOYSA-N
Compound name
3-[3-chloro-2-(3,5-dibromo-2-hydroxyphenyl)-4-oxoazetidin-1-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.87775 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.88503 160.5
[M+Na]+ 519.86697 172.5
[M-H]- 495.87047 168.6
[M+NH4]+ 514.91157 166.9
[M+K]+ 535.84091 159.1
[M+H-H2O]+ 479.87501 163.1
[M+HCOO]- 541.87595 167.7
[M+CH3COO]- 555.89160 172.3
[M+Na-2H]- 517.85242 165.7
[M]+ 496.87720 202.4
[M]- 496.87830 202.4
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.