CID 24846909

102367-35-1

Structural Information

Molecular Formula
C18H27NO3S
SMILES
CCN(CC)CCOOC(=O)C(C1CCSC1)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO3S/c1-3-19(4-2)11-12-21-22-18(20)17(16-10-13-23-14-16)15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3
InChIKey
VHPPVBHTICDHSC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-phenyl-2-(thiolan-3-yl)ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.17117 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.178446 184.4
[M+Na]+ 360.160388 186.1
[M-H]- 336.163894 190.9
[M+NH4]+ 355.204993 199.9
[M+K]+ 376.134328 184.6
[M+H-H2O]+ 320.168430 176.2
[M+HCOO]- 382.169371 200.5
[M+CH3COO]- 396.185021 212.6
[M+Na-2H]- 358.145836 180.8
[M]+ 337.17062142 188.0
[M]- 337.17171858 188.0
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.