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]+ 222.058336 144.8
[M+Na]+ 244.040278 152.4
[M-H]- 220.043784 151.7
[M+NH4]+ 239.084883 162.7
[M+K]+ 260.014218 151.4
[M+H-H2O]+ 204.048320 138.5
[M+HCOO]- 266.049261 162.5
[M+CH3COO]- 280.064911 189.7
[M+Na-2H]- 242.025726 152.2
[M]+ 221.05051142 147.6
[M]- 221.05160858 147.6
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.