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]+ 310.147136 175.5
[M+Na]+ 332.129078 178.2
[M-H]- 308.132584 182.4
[M+NH4]+ 327.173683 192.2
[M+K]+ 348.103018 177.1
[M+H-H2O]+ 292.137120 167.8
[M+HCOO]- 354.138061 192.3
[M+CH3COO]- 368.153711 206.8
[M+Na-2H]- 330.114526 172.9
[M]+ 309.13931142 178.5
[M]- 309.14040858 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.