CID 374186

Nsc651662

Structural Information

Molecular Formula
C19H17BrClN3O5
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)NN2C(C(C2=O)Cl)C3=CC(=C(C(=C3)Br)O)OC
InChI
InChI=1S/C19H17BrClN3O5/c1-9(25)22-12-5-3-10(4-6-12)18(27)23-24-16(15(21)19(24)28)11-7-13(20)17(26)14(8-11)29-2/h3-8,15-16,26H,1-2H3,(H,22,25)(H,23,27)
InChIKey
ZCJAKMCEPSEHHG-UHFFFAOYSA-N
Compound name
4-acetamido-N-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-chloro-4-oxoazetidin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.01128 191.6
[M+Na]+ 503.99322 199.8
[M-H]- 479.99672 200.5
[M+NH4]+ 499.03782 195.6
[M+K]+ 519.96716 190.6
[M+H-H2O]+ 464.00126 182.4
[M+HCOO]- 526.00220 203.9
[M+CH3COO]- 540.01785 235.5
[M+Na-2H]- 501.97867 190.9
[M]+ 481.00345 220.3
[M]- 481.00455 220.3
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

No patent data available for this compound.