CID 63363972

3-isothiocyanatooxane

Structural Information

Molecular Formula
C6H9NOS
SMILES
C1CC(COC1)N=C=S
InChI
InChI=1S/C6H9NOS/c9-5-7-6-2-1-3-8-4-6/h6H,1-4H2
InChIKey
XBKLUKKDEKOWKL-UHFFFAOYSA-N
Compound name
3-isothiocyanatooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

143.04048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04776 128.8
[M+Na]+ 166.02970 139.2
[M+NH4]+ 161.07430 138.2
[M+K]+ 182.00364 131.1
[M-H]- 142.03320 133.0
[M+Na-2H]- 164.01515 133.8
[M]+ 143.03993 131.8
[M]- 143.04103 131.8
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

patents stripe