CID 165837860

3-isothiocyanatooxetane

Structural Information

Molecular Formula
C4H5NOS
SMILES
C1C(CO1)N=C=S
InChI
InChI=1S/C4H5NOS/c7-3-5-4-1-6-2-4/h4H,1-2H2
InChIKey
FEQDNEILWPONQA-UHFFFAOYSA-N
Compound name
3-isothiocyanatooxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

115.009186 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.01646 112.4
[M+Na]+ 137.99840 118.3
[M-H]- 114.00191 118.0
[M+NH4]+ 133.04301 127.8
[M+K]+ 153.97234 121.8
[M+H-H2O]+ 98.006446 101.4
[M+HCOO]- 160.00739 131.9
[M+CH3COO]- 174.02304 173.5
[M+Na-2H]- 135.98385 118.6
[M]+ 115.00864 122.0
[M]- 115.00973 122.0
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.