CID 113994

3-aminopropylisothiuronium

Structural Information

Molecular Formula

C₄H₁₁N₃S

SMILES

C(CN)CSC(=N)N

InChI

InChI=1S/C4H11N3S/c5-2-1-3-8-4(6)7/h1-3,5H2,(H3,6,7)

InChIKey

ABXZHBOLRVUXPK-UHFFFAOYSA-N

Compound name

3-aminopropyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 109
References: 2010
Patents: 133.06737 Da
Monoisotopic Mass: -0.4
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]+	134.07465	126.5
[M+Na]+	156.05659	132.0
[M-H]-	132.06009	125.8
[M+NH4]+	151.10119	147.2
[M+K]+	172.03053	129.8
[M+H-H2O]+	116.06463	120.5
[M+HCOO]-	178.06557	145.9
[M+CH3COO]-	192.08122	177.6
[M+Na-2H]-	154.04204	128.6
[M]+	133.06682	122.9
[M]-	133.06792	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe