CID 43610038

(oxan-4-yl)thiourea

Structural Information

Molecular Formula

C₆H₁₂N₂OS

SMILES

C1COCCC1NC(=S)N

InChI

InChI=1S/C6H12N2OS/c7-6(10)8-5-1-3-9-4-2-5/h5H,1-4H2,(H3,7,8,10)

InChIKey

FWRZIRWKVXQQBV-UHFFFAOYSA-N

Compound name

oxan-4-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 160.06703 Da
Monoisotopic Mass: 0.0
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]+	161.07431	133.2
[M+Na]+	183.05625	137.3
[M-H]-	159.05975	136.2
[M+NH4]+	178.10085	151.9
[M+K]+	199.03019	136.4
[M+H-H2O]+	143.06429	127.1
[M+HCOO]-	205.06523	148.9
[M+CH3COO]-	219.08088	177.6
[M+Na-2H]-	181.04170	136.2
[M]+	160.06648	127.9
[M]-	160.06758	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe