CID 62825051

3-(isothiocyanatomethyl)oxolane

Structural Information

Molecular Formula
C6H9NOS
SMILES
C1COCC1CN=C=S
InChI
InChI=1S/C6H9NOS/c9-5-7-3-6-1-2-8-4-6/h6H,1-4H2
InChIKey
NIVJYFSASBKLNY-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)oxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

143.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.047756 128.5
[M+Na]+ 166.029698 135.8
[M-H]- 142.033204 134.1
[M+NH4]+ 161.074303 151.4
[M+K]+ 182.003638 135.6
[M+H-H2O]+ 126.037740 123.3
[M+HCOO]- 188.038681 148.9
[M+CH3COO]- 202.054331 173.9
[M+Na-2H]- 164.015146 132.3
[M]+ 143.03993142 129.1
[M]- 143.04102858 129.1
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