CID 2779645

2,3-dihydro-1,4-benzodioxine-6-carbothioamide

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C1COC2=C(O1)C=CC(=C2)C(=S)N
InChI
InChI=1S/C9H9NO2S/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-2,5H,3-4H2,(H2,10,13)
InChIKey
IVHHEZXXQRXOCK-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine-6-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

195.0354 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 137.9
[M+Na]+ 218.024618 145.2
[M-H]- 194.028124 143.1
[M+NH4]+ 213.069223 155.6
[M+K]+ 233.998558 144.4
[M+H-H2O]+ 178.032660 132.2
[M+HCOO]- 240.033601 152.7
[M+CH3COO]- 254.049251 150.7
[M+Na-2H]- 216.010066 143.7
[M]+ 195.03485142 137.4
[M]- 195.03594858 137.4
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