CID 16075050

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

Structural Information

Molecular Formula
C29H27NO2S
SMILES
CCOC1=CC=C(C=C1)N2C(C(C2=O)(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C)C5=CC=CS5
InChI
InChI=1S/C29H27NO2S/c1-4-32-25-17-15-24(16-18-25)30-27(26-6-5-19-33-26)29(28(30)31,22-11-7-20(2)8-12-22)23-13-9-21(3)10-14-23/h5-19,27H,4H2,1-3H3
InChIKey
GETQOHZXWZEFOU-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-3,3-bis(4-methylphenyl)-4-thiophen-2-ylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.17624 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.18352 207.2
[M+Na]+ 476.16546 214.4
[M-H]- 452.16896 221.2
[M+NH4]+ 471.21006 212.4
[M+K]+ 492.13940 210.1
[M+H-H2O]+ 436.17350 191.3
[M+HCOO]- 498.17444 222.4
[M+CH3COO]- 512.19009 216.1
[M+Na-2H]- 474.15091 203.3
[M]+ 453.17569 219.6
[M]- 453.17679 219.6
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.