CID 24846955

102367-45-3

Structural Information

Molecular Formula

C₁₈H₂₇NO₃S

SMILES

CN(C)CCCOOC(=O)C(C1CCSCC1)C2=CC=CC=C2

InChI

InChI=1S/C18H27NO3S/c1-19(2)11-6-12-21-22-18(20)17(15-7-4-3-5-8-15)16-9-13-23-14-10-16/h3-5,7-8,16-17H,6,9-14H2,1-2H3

InChIKey

GGNWLXCKTRJORB-UHFFFAOYSA-N

Compound name

3-(dimethylamino)propyl 2-phenyl-2-(thian-4-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.178446	181.5
[M+Na]+	360.160388	182.1
[M-H]-	336.163894	187.3
[M+NH4]+	355.204993	194.9
[M+K]+	376.134328	180.4
[M+H-H2O]+	320.168430	172.7
[M+HCOO]-	382.169371	195.3
[M+CH3COO]-	396.185021	213.2
[M+Na-2H]-	358.145836	179.6
[M]+	337.17062142	182.8
[M]-	337.17171858	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.