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 126.9
[M+Na]+ 166.02970 133.0
[M-H]- 142.03320 132.1
[M+NH4]+ 161.07430 147.8
[M+K]+ 182.00364 132.7
[M+H-H2O]+ 126.03774 121.2
[M+HCOO]- 188.03868 145.1
[M+CH3COO]- 202.05433 174.2
[M+Na-2H]- 164.01515 132.1
[M]+ 143.03993 125.2
[M]- 143.04103 125.2
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