CID 374190

Nsc651666

Structural Information

Molecular Formula
C18H15BrClN3O4
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)NN2C(C(C2=O)Cl)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C18H15BrClN3O4/c1-9(24)21-12-5-2-10(3-6-12)17(26)22-23-16(15(20)18(23)27)13-8-11(19)4-7-14(13)25/h2-8,15-16,25H,1H3,(H,21,24)(H,22,26)
InChIKey
KWNMQIRTJRMJMU-UHFFFAOYSA-N
Compound name
4-acetamido-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

450.99344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.00072 185.4
[M+Na]+ 473.98266 193.7
[M-H]- 449.98616 194.2
[M+NH4]+ 469.02726 190.5
[M+K]+ 489.95660 183.8
[M+H-H2O]+ 433.99070 176.5
[M+HCOO]- 495.99164 198.0
[M+CH3COO]- 510.00729 229.5
[M+Na-2H]- 471.96811 185.6
[M]+ 450.99289 212.3
[M]- 450.99399 212.3
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.