CID 3261290

4-propoxybenzene-1-carbothioamide

Structural Information

Molecular Formula

C₁₀H₁₃NOS

SMILES

CCCOC1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C10H13NOS/c1-2-7-12-9-5-3-8(4-6-9)10(11)13/h3-6H,2,7H2,1H3,(H2,11,13)

InChIKey

LAZWLBJBNOPJQW-UHFFFAOYSA-N

Compound name

4-propoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 195.0718 Da
Monoisotopic Mass: 3.0
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]+	196.079076	141.6
[M+Na]+	218.061018	148.7
[M-H]-	194.064524	144.8
[M+NH4]+	213.105623	161.1
[M+K]+	234.034958	145.3
[M+H-H2O]+	178.069060	135.4
[M+HCOO]-	240.070001	160.1
[M+CH3COO]-	254.085651	185.4
[M+Na-2H]-	216.046466	143.4
[M]+	195.07125142	142.7
[M]-	195.07234858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe