CID 113658

Pseudourea, 2-(2-aminoethyl)-1,3-dimethyl-2-thio-, dihydrobromide

Structural Information

Molecular Formula

C₅H₁₃N₃S

SMILES

CNC(=NC)SCCN

InChI

InChI=1S/C5H13N3S/c1-7-5(8-2)9-4-3-6/h3-4,6H2,1-2H3,(H,7,8)

InChIKey

KGJIPEISKJAWDY-UHFFFAOYSA-N

Compound name

2-aminoethyl N,N'-dimethylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 147.08302 Da
Monoisotopic Mass: -0.3
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]+	148.090296	131.2
[M+Na]+	170.072238	136.9
[M-H]-	146.075744	132.4
[M+NH4]+	165.116843	152.6
[M+K]+	186.046178	135.8
[M+H-H2O]+	130.080280	124.9
[M+HCOO]-	192.081221	152.5
[M+CH3COO]-	206.096871	182.4
[M+Na-2H]-	168.057686	134.3
[M]+	147.08247142	130.8
[M]-	147.08356858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe