CID 50105

1-(3,4,5-trimethoxythiobenzoyl)azetidine

Structural Information

Molecular Formula

C₁₃H₁₇NO₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C(=S)N2CCC2

InChI

InChI=1S/C13H17NO3S/c1-15-10-7-9(13(18)14-5-4-6-14)8-11(16-2)12(10)17-3/h7-8H,4-6H2,1-3H3

InChIKey

FQBLOGPSRNAHTM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.09293 Da
Monoisotopic Mass: 2.0
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]+	268.100206	154.8
[M+Na]+	290.082148	160.4
[M-H]-	266.085654	159.8
[M+NH4]+	285.126753	164.1
[M+K]+	306.056088	161.3
[M+H-H2O]+	250.090190	141.5
[M+HCOO]-	312.091131	169.3
[M+CH3COO]-	326.106781	199.6
[M+Na-2H]-	288.067596	154.2
[M]+	267.09238142	168.1
[M]-	267.09347858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.