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

1
Patents

115.009186 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.016462 112.4
[M+Na]+ 137.998404 118.3
[M-H]- 114.001910 118.0
[M+NH4]+ 133.043009 127.8
[M+K]+ 153.972344 121.8
[M+H-H2O]+ 98.006446 101.4
[M+HCOO]- 160.007387 131.9
[M+CH3COO]- 174.023037 173.5
[M+Na-2H]- 135.983852 118.6
[M]+ 115.00863742 122.0
[M]- 115.00973458 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

patents stripe