CID 135463527

Chembl441720

Structural Information

Molecular Formula
C21H15ClN4O4
SMILES
C1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)Cl)C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C21H15ClN4O4/c22-19-20(25(21(19)28)15-4-2-1-3-5-15)17-12-14(8-11-18(17)27)24-23-13-6-9-16(10-7-13)26(29)30/h1-12,19-20,27H/t19-,20+/m0/s1
InChIKey
JADTWJUHAGRTAB-VQTJNVASSA-N
Compound name
(3S,4R)-3-chloro-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1-phenylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.0782 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08548 194.1
[M+Na]+ 445.06742 198.7
[M-H]- 421.07092 205.4
[M+NH4]+ 440.11202 195.6
[M+K]+ 461.04136 193.0
[M+H-H2O]+ 405.07546 180.5
[M+HCOO]- 467.07640 213.6
[M+CH3COO]- 481.09205 228.2
[M+Na-2H]- 443.05287 198.2
[M]+ 422.07765 203.3
[M]- 422.07875 203.3
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.