CID 21775

1,6-hexane diisothiocyanate

Structural Information

Molecular Formula

C₈H₁₂N₂S₂

SMILES

C(CCCN=C=S)CCN=C=S

InChI

InChI=1S/C8H12N2S2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

InChIKey

VZZPYUKWXDLMGI-UHFFFAOYSA-N

Compound name

1,6-diisothiocyanatohexane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2242
Patents: 200.04419 Da
Monoisotopic Mass: 4.4
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]+	201.05147	141.3
[M+Na]+	223.03341	148.0
[M-H]-	199.03691	143.7
[M+NH4]+	218.07801	161.7
[M+K]+	239.00735	143.4
[M+H-H2O]+	183.04145	134.5
[M+HCOO]-	245.04239	158.2
[M+CH3COO]-	259.05804	191.9
[M+Na-2H]-	221.01886	142.8
[M]+	200.04364	144.9
[M]-	200.04474	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe