CID 21257479

2-propoxybenzene-1-carbothioamide

Structural Information

Molecular Formula

C₁₀H₁₃NOS

SMILES

CCCOC1=CC=CC=C1C(=S)N

InChI

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

InChIKey

DITYOJCXEQCHAF-UHFFFAOYSA-N

Compound name

2-propoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 195.0718 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]+	196.07908	141.6
[M+Na]+	218.06102	148.7
[M-H]-	194.06452	144.8
[M+NH4]+	213.10562	161.1
[M+K]+	234.03496	145.3
[M+H-H2O]+	178.06906	135.4
[M+HCOO]-	240.07000	160.1
[M+CH3COO]-	254.08565	185.4
[M+Na-2H]-	216.04647	143.4
[M]+	195.07125	142.7
[M]-	195.07235	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe