CID 61277080

Oxolane-3-carbonyl isothiocyanate

Structural Information

Molecular Formula
C6H7NO2S
SMILES
C1COCC1C(=O)N=C=S
InChI
InChI=1S/C6H7NO2S/c8-6(7-4-10)5-1-2-9-3-5/h5H,1-3H2
InChIKey
BNETZWZAQSQBPG-UHFFFAOYSA-N
Compound name
oxolane-3-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.01974 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 132.1
[M+Na]+ 180.00896 139.2
[M-H]- 156.01246 137.7
[M+NH4]+ 175.05356 154.2
[M+K]+ 195.98290 139.2
[M+H-H2O]+ 140.01700 126.8
[M+HCOO]- 202.01794 151.8
[M+CH3COO]- 216.03359 175.2
[M+Na-2H]- 177.99441 134.7
[M]+ 157.01919 132.6
[M]- 157.02029 132.6
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.