CID 485018

(2r)-2-(1,3-benzothiazol-2-ylmethyl)-n-[(4-nitrophenyl)methyl]-4-oxo-azetidine-1-carboxamide

Structural Information

Molecular Formula
C19H16N4O4S
SMILES
C1[C@@H](N(C1=O)C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])CC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H16N4O4S/c24-18-10-14(9-17-21-15-3-1-2-4-16(15)28-17)22(18)19(25)20-11-12-5-7-13(8-6-12)23(26)27/h1-8,14H,9-11H2,(H,20,25)/t14-/m0/s1
InChIKey
OFGAENVTNYRRKT-AWEZNQCLSA-N
Compound name
(2R)-2-(1,3-benzothiazol-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.08923 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09651 186.2
[M+Na]+ 419.07845 189.5
[M-H]- 395.08195 193.7
[M+NH4]+ 414.12305 189.4
[M+K]+ 435.05239 184.0
[M+H-H2O]+ 379.08649 174.0
[M+HCOO]- 441.08743 202.1
[M+CH3COO]- 455.10308 216.7
[M+Na-2H]- 417.06390 188.9
[M]+ 396.08868 195.4
[M]- 396.08978 195.4
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.