CID 3034722

N,n'-bis(methoxymethyl)thiourea

Structural Information

Molecular Formula

C₅H₁₂N₂O₂S

SMILES

COCNC(=S)NCOC

InChI

InChI=1S/C5H12N2O2S/c1-8-3-6-5(10)7-4-9-2/h3-4H2,1-2H3,(H2,6,7,10)

InChIKey

HMIFTYSOZMSIFK-UHFFFAOYSA-N

Compound name

1,3-bis(methoxymethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 70
Patents: 164.06195 Da
Monoisotopic Mass: -0.1
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]+	165.069226	133.8
[M+Na]+	187.051168	139.6
[M-H]-	163.054674	134.1
[M+NH4]+	182.095773	154.3
[M+K]+	203.025108	138.9
[M+H-H2O]+	147.059210	127.9
[M+HCOO]-	209.060151	153.9
[M+CH3COO]-	223.075801	180.2
[M+Na-2H]-	185.036616	137.3
[M]+	164.06140142	136.3
[M]-	164.06249858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe