CID 28394691

6-(2-isothiocyanatoethyl)-2,3-dihydro-1,4-benzodioxine

Structural Information

Molecular Formula
C11H11NO2S
SMILES
C1COC2=C(O1)C=CC(=C2)CCN=C=S
InChI
InChI=1S/C11H11NO2S/c15-8-12-4-3-9-1-2-10-11(7-9)14-6-5-13-10/h1-2,7H,3-6H2
InChIKey
WQTAEIAJAJWHCC-UHFFFAOYSA-N
Compound name
6-(2-isothiocyanatoethyl)-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 146.5
[M+Na]+ 244.04028 159.2
[M+NH4]+ 239.08488 155.8
[M+K]+ 260.01422 150.1
[M-H]- 220.04378 152.7
[M+Na-2H]- 242.02573 151.7
[M]+ 221.05051 150.5
[M]- 221.05161 150.5
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.