CID 143589

Cyclododecyl isothiocyanate

Structural Information

Molecular Formula

C₁₃H₂₃NS

SMILES

C1CCCCCC(CCCCC1)N=C=S

InChI

InChI=1S/C13H23NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2

InChIKey

VSCLPFIUOOBLQJ-UHFFFAOYSA-N

Compound name

isothiocyanatocyclododecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 225.15512 Da
Monoisotopic Mass: 6.6
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]+	226.16240	152.0
[M+Na]+	248.14434	160.5
[M+NH4]+	243.18894	160.5
[M+K]+	264.11828	150.7
[M-H]-	224.14784	155.9
[M+Na-2H]-	246.12979	157.2
[M]+	225.15457	154.3
[M]-	225.15567	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe