CID 143789

61315-63-7

Structural Information

Molecular Formula
C5H5NO2S
SMILES
C1COC(=O)C1N=C=S
InChI
InChI=1S/C5H5NO2S/c7-5-4(6-3-9)1-2-8-5/h4H,1-2H2
InChIKey
MSBPBCHCQJBHNC-UHFFFAOYSA-N
Compound name
3-isothiocyanatooxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

143.0041 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.01138 125.9
[M+Na]+ 165.99332 134.6
[M-H]- 141.99682 131.9
[M+NH4]+ 161.03792 148.9
[M+K]+ 181.96726 134.3
[M+H-H2O]+ 126.00136 121.0
[M+HCOO]- 188.00230 146.9
[M+CH3COO]- 202.01795 173.1
[M+Na-2H]- 163.97877 129.6
[M]+ 143.00355 127.2
[M]- 143.00465 127.2
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