CID 9540

6-fluorohexyl isothiocyanate

Structural Information

Molecular Formula
C7H12FNS
SMILES
C(CCCF)CCN=C=S
InChI
InChI=1S/C7H12FNS/c8-5-3-1-2-4-6-9-7-10/h1-6H2
InChIKey
IAEURLMFXYVGGE-UHFFFAOYSA-N
Compound name
1-fluoro-6-isothiocyanatohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.06744 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07472 131.8
[M+Na]+ 184.05666 138.8
[M-H]- 160.06016 132.1
[M+NH4]+ 179.10126 153.6
[M+K]+ 200.03060 136.6
[M+H-H2O]+ 144.06470 125.4
[M+HCOO]- 206.06564 151.5
[M+CH3COO]- 220.08129 181.9
[M+Na-2H]- 182.04211 135.0
[M]+ 161.06689 133.9
[M]- 161.06799 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.