CID 374175

Nsc651651

Structural Information

Molecular Formula
C17H15BrClN3O4
SMILES
COC1=C(C(=CC(=C1)C2C(C(=O)N2NC(=O)C3=CC=C(C=C3)N)Cl)Br)O
InChI
InChI=1S/C17H15BrClN3O4/c1-26-12-7-9(6-11(18)15(12)23)14-13(19)17(25)22(14)21-16(24)8-2-4-10(20)5-3-8/h2-7,13-14,23H,20H2,1H3,(H,21,24)
InChIKey
PKBYULAWXQAMBX-UHFFFAOYSA-N
Compound name
4-amino-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

1
References

0
Patents

438.99344 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.00072 182.6
[M+Na]+ 461.98266 192.1
[M-H]- 437.98616 191.3
[M+NH4]+ 457.02726 188.2
[M+K]+ 477.95660 182.1
[M+H-H2O]+ 421.99070 173.8
[M+HCOO]- 483.99164 195.5
[M+CH3COO]- 498.00729 228.0
[M+Na-2H]- 459.96811 182.7
[M]+ 438.99289 209.8
[M]- 438.99399 209.8
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

No patent data available for this compound.