CID 24846911

102367-36-2

Structural Information

Molecular Formula
C16H23NO3S
SMILES
CN(C)CCOOC(=O)C(C1CCSC1)C2=CC=CC=C2
InChI
InChI=1S/C16H23NO3S/c1-17(2)9-10-19-20-16(18)15(14-8-11-21-12-14)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3
InChIKey
HUHVYAWQHDITJP-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-phenyl-2-(thiolan-3-yl)ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.13986 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14714 175.5
[M+Na]+ 332.12908 178.2
[M-H]- 308.13258 182.4
[M+NH4]+ 327.17368 192.2
[M+K]+ 348.10302 177.1
[M+H-H2O]+ 292.13712 167.8
[M+HCOO]- 354.13806 192.3
[M+CH3COO]- 368.15371 206.8
[M+Na-2H]- 330.11453 172.9
[M]+ 309.13931 178.5
[M]- 309.14041 178.5
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.