CID 3034928

Pseudourea, 2-(3-aminopropyl)-3-methyl-2-thio-, dihydrobromide

Structural Information

Molecular Formula

C₅H₁₃N₃S

SMILES

CNC(=S)NCCCN

InChI

InChI=1S/C5H13N3S/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9)

InChIKey

PQFMNPXSQKXNRV-UHFFFAOYSA-N

Compound name

1-(3-aminopropyl)-3-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 147.08302 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]+	148.09030	131.0
[M+Na]+	170.07224	136.2
[M-H]-	146.07574	130.7
[M+NH4]+	165.11684	151.6
[M+K]+	186.04618	134.1
[M+H-H2O]+	130.08028	124.9
[M+HCOO]-	192.08122	150.8
[M+CH3COO]-	206.09687	180.6
[M+Na-2H]-	168.05769	133.6
[M]+	147.08247	128.8
[M]-	147.08357	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe