CID 3071252

2-(hexahydro-1,4-thiazepin-4-yl)ethyl diphenylacetate

Structural Information

Molecular Formula
C21H23NO2S
SMILES
C1CSC=CCN1CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H23NO2S/c23-21(24-15-13-22-12-7-16-25-17-14-22)20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,16,20H,12-15,17H2
InChIKey
KKGGKOREWUGDQB-UHFFFAOYSA-N
Compound name
2-(3,5-dihydro-2H-1,4-thiazepin-4-yl)ethyl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.14496 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15224 183.9
[M+Na]+ 376.13418 194.9
[M+NH4]+ 371.17878 191.3
[M+K]+ 392.10812 186.4
[M-H]- 352.13768 189.1
[M+Na-2H]- 374.11963 192.6
[M]+ 353.14441 187.5
[M]- 353.14551 187.5
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.