CID 2759283

4-hexyl-3-thiosemicarbazide

Structural Information

Molecular Formula

C₇H₁₇N₃S

SMILES

CCCCCCNC(=S)NN

InChI

InChI=1S/C7H17N3S/c1-2-3-4-5-6-9-7(11)10-8/h2-6,8H2,1H3,(H2,9,10,11)

InChIKey

JYGCXTZCHMEVCG-UHFFFAOYSA-N

Compound name

1-amino-3-hexylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 175.11432 Da
Monoisotopic Mass: 1.6
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]+	176.12160	139.6
[M+Na]+	198.10354	143.9
[M-H]-	174.10704	138.9
[M+NH4]+	193.14814	159.0
[M+K]+	214.07748	141.3
[M+H-H2O]+	158.11158	133.1
[M+HCOO]-	220.11252	158.7
[M+CH3COO]-	234.12817	186.6
[M+Na-2H]-	196.08899	141.3
[M]+	175.11377	138.1
[M]-	175.11487	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe