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]+ 144.047756 126.9
[M+Na]+ 166.029698 133.0
[M-H]- 142.033204 132.1
[M+NH4]+ 161.074303 147.8
[M+K]+ 182.003638 132.7
[M+H-H2O]+ 126.037740 121.2
[M+HCOO]- 188.038681 145.1
[M+CH3COO]- 202.054331 174.2
[M+Na-2H]- 164.015146 132.1
[M]+ 143.03993142 125.2
[M]- 143.04102858 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