CID 2776173

2,3-dihydro-1,4-benzodioxin-6-yl isothiocyanate

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1COC2=C(O1)C=CC(=C2)N=C=S
InChI
InChI=1S/C9H7NO2S/c13-6-10-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChIKey
KALNNFRLHRAJNK-UHFFFAOYSA-N
Compound name
6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

70
Patents

193.01974 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 135.6
[M+Na]+ 216.00896 144.1
[M-H]- 192.01246 142.9
[M+NH4]+ 211.05356 154.6
[M+K]+ 231.98290 143.6
[M+H-H2O]+ 176.01700 129.7
[M+HCOO]- 238.01794 153.9
[M+CH3COO]- 252.03359 149.7
[M+Na-2H]- 213.99441 144.0
[M]+ 193.01919 137.8
[M]- 193.02029 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe