CID 87862

2-butylisothiouronium chloride

Structural Information

Molecular Formula

C₅H₁₂N₂S

SMILES

CCCCSC(=N)N

InChI

InChI=1S/C5H12N2S/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H3,6,7)

InChIKey

BPMPPVUBRPXMNX-UHFFFAOYSA-N

Compound name

butyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 59
Patents: 132.07211 Da
Monoisotopic Mass: 1.4
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]+	133.07939	127.7
[M+Na]+	155.06133	133.7
[M-H]-	131.06483	127.6
[M+NH4]+	150.10593	149.3
[M+K]+	171.03527	131.8
[M+H-H2O]+	115.06937	122.2
[M+HCOO]-	177.07031	146.6
[M+CH3COO]-	191.08596	176.2
[M+Na-2H]-	153.04678	130.0
[M]+	132.07156	126.4
[M]-	132.07266	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe