CID 3006705

Acetamide, n-(2-formyl-3,3-dimethyl-7-methylene-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenoxy-

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
CC1(C(N2C(S1)C(C2=C)NC(=O)COC3=CC=CC=C3)C=O)C
InChI
InChI=1S/C17H20N2O3S/c1-11-15(16-19(11)13(9-20)17(2,3)23-16)18-14(21)10-22-12-7-5-4-6-8-12/h4-9,13,15-16H,1,10H2,2-3H3,(H,18,21)
InChIKey
JBCFXGJYKCSCTD-UHFFFAOYSA-N
Compound name
N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.11948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12676 175.2
[M+Na]+ 355.10870 180.2
[M-H]- 331.11220 180.7
[M+NH4]+ 350.15330 186.0
[M+K]+ 371.08264 179.3
[M+H-H2O]+ 315.11674 163.2
[M+HCOO]- 377.11768 188.7
[M+CH3COO]- 391.13333 213.1
[M+Na-2H]- 353.09415 173.9
[M]+ 332.11893 186.9
[M]- 332.12003 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.