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]+ 196.04268 137.9
[M+Na]+ 218.02462 145.2
[M-H]- 194.02812 143.1
[M+NH4]+ 213.06922 155.6
[M+K]+ 233.99856 144.4
[M+H-H2O]+ 178.03266 132.2
[M+HCOO]- 240.03360 152.7
[M+CH3COO]- 254.04925 150.7
[M+Na-2H]- 216.01007 143.7
[M]+ 195.03485 137.4
[M]- 195.03595 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