CID 14677887

Cyclooctylthiourea

Structural Information

Molecular Formula

C₉H₁₈N₂S

SMILES

C1CCCC(CCC1)NC(=S)N

InChI

InChI=1S/C9H18N2S/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)

InChIKey

RWTUIVXJWXJSIK-UHFFFAOYSA-N

Compound name

cyclooctylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 186.11906 Da
Monoisotopic Mass: 2.5
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]+	187.12634	144.4
[M+Na]+	209.10828	147.7
[M-H]-	185.11178	145.7
[M+NH4]+	204.15288	153.2
[M+K]+	225.08222	147.7
[M+H-H2O]+	169.11632	140.9
[M+HCOO]-	231.11726	151.4
[M+CH3COO]-	245.13291	222.7
[M+Na-2H]-	207.09373	143.4
[M]+	186.11851	141.4
[M]-	186.11961	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe