CID 135932827

Dtxsid201218563

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CCN(CC)C(=S)C1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C12H17NO2S/c1-4-13(5-2)12(16)9-6-7-10(14)11(8-9)15-3/h6-8,14H,4-5H2,1-3H3

InChIKey

PHZWCFWNUOZRND-UHFFFAOYSA-N

Compound name

N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 239.098 Da
Monoisotopic Mass: 2.7
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]+	240.105276	153.5
[M+Na]+	262.087218	160.2
[M-H]-	238.090724	157.3
[M+NH4]+	257.131823	171.7
[M+K]+	278.061158	157.8
[M+H-H2O]+	222.095260	147.0
[M+HCOO]-	284.096201	171.2
[M+CH3COO]-	298.111851	195.5
[M+Na-2H]-	260.072666	153.6
[M]+	239.09745142	157.4
[M]-	239.09854858	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe