CID 5357307

[(e)-octylideneamino]thiourea

Structural Information

Molecular Formula

C₉H₁₉N₃S

SMILES

CCCCCCC/C=N/NC(=S)N

InChI

InChI=1S/C9H19N3S/c1-2-3-4-5-6-7-8-11-12-9(10)13/h8H,2-7H2,1H3,(H3,10,12,13)/b11-8+

InChIKey

ITIOFYWYVKZHCP-DHZHZOJOSA-N

Compound name

[(E)-octylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 201.12997 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]+	202.13725	147.3
[M+Na]+	224.11919	151.4
[M-H]-	200.12269	147.7
[M+NH4]+	219.16379	166.4
[M+K]+	240.09313	148.7
[M+H-H2O]+	184.12723	140.2
[M+HCOO]-	246.12817	167.5
[M+CH3COO]-	260.14382	194.3
[M+Na-2H]-	222.10464	148.4
[M]+	201.12942	147.7
[M]-	201.13052	147.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.