CID 16075049

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

Structural Information

Molecular Formula
C28H25NOS
SMILES
CC1=CC=C(C=C1)C2(C(N(C2=O)C3=CC=C(C=C3)C)C4=CC=CS4)C5=CC=C(C=C5)C
InChI
InChI=1S/C28H25NOS/c1-19-6-12-22(13-7-19)28(23-14-8-20(2)9-15-23)26(25-5-4-18-31-25)29(27(28)30)24-16-10-21(3)11-17-24/h4-18,26H,1-3H3
InChIKey
HTNHDVNFVXSUSQ-UHFFFAOYSA-N
Compound name
1,3,3-tris(4-methylphenyl)-4-thiophen-2-ylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.16568 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.17296 199.6
[M+Na]+ 446.15490 207.8
[M-H]- 422.15840 214.0
[M+NH4]+ 441.19950 206.3
[M+K]+ 462.12884 202.9
[M+H-H2O]+ 406.16294 184.3
[M+HCOO]- 468.16388 215.1
[M+CH3COO]- 482.17953 209.3
[M+Na-2H]- 444.14035 196.1
[M]+ 423.16513 210.6
[M]- 423.16623 210.6
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.