CID 88445

S-pentylisothiourea

Structural Information

Molecular Formula

C₆H₁₄N₂S

SMILES

CCCCCSC(=N)N

InChI

InChI=1S/C6H14N2S/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3,(H3,7,8)

InChIKey

HJLINEXLRZJOQU-UHFFFAOYSA-N

Compound name

pentyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 146.08777 Da
Monoisotopic Mass: 2.0
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]+	147.09505	132.5
[M+Na]+	169.07699	140.2
[M+NH4]+	164.12159	140.6
[M+K]+	185.05093	133.1
[M-H]-	145.08049	133.1
[M+Na-2H]-	167.06244	135.1
[M]+	146.08722	133.9
[M]-	146.08832	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe