CID 374188

Nsc651664

Structural Information

Molecular Formula
C18H14Br2ClN3O4
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)NN2C(C(C2=O)Cl)C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C18H14Br2ClN3O4/c1-8(25)22-11-4-2-9(3-5-11)17(27)23-24-15(14(21)18(24)28)12-6-10(19)7-13(20)16(12)26/h2-7,14-15,26H,1H3,(H,22,25)(H,23,27)
InChIKey
YNJWHZUHXFDTOL-UHFFFAOYSA-N
Compound name
4-acetamido-N-[3-chloro-2-(3,5-dibromo-2-hydroxyphenyl)-4-oxoazetidin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.90393 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.91121 177.2
[M+Na]+ 551.89315 184.6
[M-H]- 527.89665 185.5
[M+NH4]+ 546.93775 182.3
[M+K]+ 567.86709 170.5
[M+H-H2O]+ 511.90119 177.0
[M+HCOO]- 573.90213 185.6
[M+CH3COO]- 587.91778 239.0
[M+Na-2H]- 549.87860 177.7
[M]+ 528.90338 216.9
[M]- 528.90448 216.9
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.