CID 2760251

4-octyl-3-thiosemicarbazide

Structural Information

Molecular Formula

C₉H₂₁N₃S

SMILES

CCCCCCCCNC(=S)NN

InChI

InChI=1S/C9H21N3S/c1-2-3-4-5-6-7-8-11-9(13)12-10/h2-8,10H2,1H3,(H2,11,12,13)

InChIKey

HIVORGQURSSTBG-UHFFFAOYSA-N

Compound name

1-amino-3-octylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.14561 Da
Monoisotopic Mass: 2.6
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]+	204.15289	148.1
[M+Na]+	226.13483	151.5
[M-H]-	202.13833	147.0
[M+NH4]+	221.17943	166.4
[M+K]+	242.10877	148.5
[M+H-H2O]+	186.14287	141.2
[M+HCOO]-	248.14381	166.6
[M+CH3COO]-	262.15946	192.7
[M+Na-2H]-	224.12028	148.8
[M]+	203.14506	147.4
[M]-	203.14616	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe