CID 16075052

1-(4-nitrophenyl)-3,3-bis(p-tolyl)-4-(2-thienyl)azetidin-2-one

Structural Information

Molecular Formula
C27H22N2O3S
SMILES
CC1=CC=C(C=C1)C2(C(N(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CS4)C5=CC=C(C=C5)C
InChI
InChI=1S/C27H22N2O3S/c1-18-5-9-20(10-6-18)27(21-11-7-19(2)8-12-21)25(24-4-3-17-33-24)28(26(27)30)22-13-15-23(16-14-22)29(31)32/h3-17,25H,1-2H3
InChIKey
GEGDUAVXJGKYAO-UHFFFAOYSA-N
Compound name
3,3-bis(4-methylphenyl)-1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.1351 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14238 206.3
[M+Na]+ 477.12432 210.8
[M-H]- 453.12782 220.0
[M+NH4]+ 472.16892 209.7
[M+K]+ 493.09826 203.3
[M+H-H2O]+ 437.13236 193.7
[M+HCOO]- 499.13330 222.1
[M+CH3COO]- 513.14895 228.1
[M+Na-2H]- 475.10977 205.3
[M]+ 454.13455 214.5
[M]- 454.13565 214.5
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.