CID 86775584

4-methoxyoxane-4-carbothioamide

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

COC1(CCOCC1)C(=S)N

InChI

InChI=1S/C7H13NO2S/c1-9-7(6(8)11)2-4-10-5-3-7/h2-5H2,1H3,(H2,8,11)

InChIKey

CTWGYVSFNXIQQQ-UHFFFAOYSA-N

Compound name

4-methoxyoxane-4-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.0667 Da
Monoisotopic Mass: -0.2
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]+	176.073976	136.0
[M+Na]+	198.055918	141.1
[M-H]-	174.059424	139.1
[M+NH4]+	193.100523	156.4
[M+K]+	214.029858	141.1
[M+H-H2O]+	158.063960	131.0
[M+HCOO]-	220.064901	150.6
[M+CH3COO]-	234.080551	177.9
[M+Na-2H]-	196.041366	139.6
[M]+	175.06615142	133.7
[M]-	175.06724858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.