CID 969955

68208-99-1

Structural Information

Molecular Formula

C₁₄H₁₉NO₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C(=S)N2CCCC2

InChI

InChI=1S/C14H19NO3S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3

InChIKey

WJHNXCXMGWAEPW-UHFFFAOYSA-N

Compound name

pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 281.10855 Da
Monoisotopic Mass: 2.4
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]+	282.11583	164.5
[M+Na]+	304.09777	171.9
[M-H]-	280.10127	170.2
[M+NH4]+	299.14237	181.9
[M+K]+	320.07171	169.4
[M+H-H2O]+	264.10581	157.6
[M+HCOO]-	326.10675	180.3
[M+CH3COO]-	340.12240	197.8
[M+Na-2H]-	302.08322	162.1
[M]+	281.10800	168.6
[M]-	281.10910	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.