CID 155977736

4-amino-1-imino-1lambda6-thian-1-one dihydrochloride

Structural Information

Molecular Formula

C₅H₁₂N₂OS

SMILES

C1CS(=N)(=O)CCC1N

InChI

InChI=1S/C5H12N2OS/c6-5-1-3-9(7,8)4-2-5/h5,7H,1-4,6H2

InChIKey

LRISHIITPBUEJX-UHFFFAOYSA-N

Compound name

1-imino-1-oxothian-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 148.06703 Da
Monoisotopic Mass: 0.5
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]+	149.074306	126.2
[M+Na]+	171.056248	132.7
[M-H]-	147.059754	129.1
[M+NH4]+	166.100853	148.9
[M+K]+	187.030188	130.4
[M+H-H2O]+	131.064290	121.5
[M+HCOO]-	193.065231	144.0
[M+CH3COO]-	207.080881	174.3
[M+Na-2H]-	169.041696	130.6
[M]+	148.06648142	120.7
[M]-	148.06757858	120.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe