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]+ 144.04776 128.5
[M+Na]+ 166.02970 135.8
[M-H]- 142.03320 134.1
[M+NH4]+ 161.07430 151.4
[M+K]+ 182.00364 135.6
[M+H-H2O]+ 126.03774 123.3
[M+HCOO]- 188.03868 148.9
[M+CH3COO]- 202.05433 173.9
[M+Na-2H]- 164.01515 132.3
[M]+ 143.03993 129.1
[M]- 143.04103 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