CID 9837367

129244-98-0

Structural Information

Molecular Formula

C₉H₁₇NOS₂

SMILES

CS(=O)CCCCCCCN=C=S

InChI

InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3

InChIKey

OGYHCBGORZWBPH-UHFFFAOYSA-N

Compound name

1-isothiocyanato-7-methylsulfinylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 106
Patents: 219.07515 Da
Monoisotopic Mass: 2.7
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]+	220.08243	150.7
[M+Na]+	242.06437	158.6
[M+NH4]+	237.10897	158.3
[M+K]+	258.03831	148.4
[M-H]-	218.06787	150.8
[M+Na-2H]-	240.04982	152.1
[M]+	219.07460	152.5
[M]-	219.07570	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe