CID 3034562

32081-55-3

Structural Information

Molecular Formula

SMILES

CC(=N)CC(=S)N

InChI

InChI=1S/C4H8N2S/c1-3(5)2-4(6)7/h5H,2H2,1H3,(H2,6,7)

InChIKey

WTLPHPYGHRSUHK-UHFFFAOYSA-N

Compound name

3-iminobutanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 116.04082 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]+	117.04810	122.9
[M+Na]+	139.03004	129.2
[M-H]-	115.03354	123.0
[M+NH4]+	134.07464	144.8
[M+K]+	155.00398	127.4
[M+H-H2O]+	99.038080	117.7
[M+HCOO]-	161.03902	141.1
[M+CH3COO]-	175.05467	173.8
[M+Na-2H]-	137.01549	124.4
[M]+	116.04027	119.9
[M]-	116.04137	119.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe