CID 21889952

Oxolane-2-carbonyl isothiocyanate

Structural Information

Molecular Formula
C6H7NO2S
SMILES
C1CC(OC1)C(=O)N=C=S
InChI
InChI=1S/C6H7NO2S/c8-6(7-4-10)5-2-1-3-9-5/h5H,1-3H2
InChIKey
WCCQFPWQZPHZGY-UHFFFAOYSA-N
Compound name
oxolane-2-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

157.01974 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 132.1
[M+Na]+ 180.008958 139.2
[M-H]- 156.012464 137.7
[M+NH4]+ 175.053563 154.2
[M+K]+ 195.982898 139.2
[M+H-H2O]+ 140.017000 126.8
[M+HCOO]- 202.017941 151.8
[M+CH3COO]- 216.033591 175.2
[M+Na-2H]- 177.994406 134.7
[M]+ 157.01919142 132.6
[M]- 157.02028858 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

patents stripe