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]+ 338.17845 184.4
[M+Na]+ 360.16039 186.1
[M-H]- 336.16389 190.9
[M+NH4]+ 355.20499 199.9
[M+K]+ 376.13433 184.6
[M+H-H2O]+ 320.16843 176.2
[M+HCOO]- 382.16937 200.5
[M+CH3COO]- 396.18502 212.6
[M+Na-2H]- 358.14584 180.8
[M]+ 337.17062 188.0
[M]- 337.17172 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.