CID 374176

Nsc651652

Structural Information

Molecular Formula
C16H13BrClN3O3
SMILES
C1=CC(=CC=C1C(=O)NN2C(C(C2=O)Cl)C3=C(C=CC(=C3)Br)O)N
InChI
InChI=1S/C16H13BrClN3O3/c17-9-3-6-12(22)11(7-9)14-13(18)16(24)21(14)20-15(23)8-1-4-10(19)5-2-8/h1-7,13-14,22H,19H2,(H,20,23)
InChIKey
VMFGZUZQTNQQCO-UHFFFAOYSA-N
Compound name
4-amino-N-[2-(5-bromo-2-hydroxyphenyl)-3-chloro-4-oxoazetidin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.98288 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.99016 175.9
[M+Na]+ 431.97210 185.6
[M-H]- 407.97560 184.6
[M+NH4]+ 427.01670 182.7
[M+K]+ 447.94604 174.9
[M+H-H2O]+ 391.98014 167.6
[M+HCOO]- 453.98108 189.2
[M+CH3COO]- 467.99673 222.0
[M+Na-2H]- 429.95755 177.2
[M]+ 408.98233 201.4
[M]- 408.98343 201.4
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.