CID 7745250

60759-00-4

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

CCOC1=C(C=C(C=C1)C(=S)N)OCC

InChI

InChI=1S/C11H15NO2S/c1-3-13-9-6-5-8(11(12)15)7-10(9)14-4-2/h5-7H,3-4H2,1-2H3,(H2,12,15)

InChIKey

CCDWRZYGBRUZLU-UHFFFAOYSA-N

Compound name

3,4-diethoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 109
Patents: 225.08235 Da
Monoisotopic Mass: 2.3
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]+	226.089626	149.1
[M+Na]+	248.071568	156.5
[M-H]-	224.075074	152.4
[M+NH4]+	243.116173	167.5
[M+K]+	264.045508	153.4
[M+H-H2O]+	208.079610	142.7
[M+HCOO]-	270.080551	167.5
[M+CH3COO]-	284.096201	191.6
[M+Na-2H]-	246.057016	149.8
[M]+	225.08180142	152.3
[M]-	225.08289858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe