CID 1810737

4-(3-methoxypropyl)-3-thiosemicarbazide

Structural Information

Molecular Formula

C₅H₁₃N₃OS

SMILES

COCCCNC(=S)NN

InChI

InChI=1S/C5H13N3OS/c1-9-4-2-3-7-5(10)8-6/h2-4,6H2,1H3,(H2,7,8,10)

InChIKey

FNQQONLDFCKUTC-UHFFFAOYSA-N

Compound name

1-amino-3-(3-methoxypropyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 163.07793 Da
Monoisotopic Mass: -0.6
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]+	164.08521	133.9
[M+Na]+	186.06715	138.9
[M-H]-	162.07065	133.5
[M+NH4]+	181.11175	153.7
[M+K]+	202.04109	137.2
[M+H-H2O]+	146.07519	127.5
[M+HCOO]-	208.07613	153.9
[M+CH3COO]-	222.09178	182.6
[M+Na-2H]-	184.05260	136.6
[M]+	163.07738	133.0
[M]-	163.07848	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe