CID 47003128

7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CSC1=CC2=C(C=C1N)OCCO2
InChI
InChI=1S/C9H11NO2S/c1-13-9-5-8-7(4-6(9)10)11-2-3-12-8/h4-5H,2-3,10H2,1H3
InChIKey
BOXXRJVACCXEKH-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

197.05106 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 138.2
[M+Na]+ 220.04028 146.5
[M-H]- 196.04378 143.8
[M+NH4]+ 215.08488 156.4
[M+K]+ 236.01422 145.8
[M+H-H2O]+ 180.04832 132.6
[M+HCOO]- 242.04926 153.9
[M+CH3COO]- 256.06491 151.5
[M+Na-2H]- 218.02573 144.6
[M]+ 197.05051 139.5
[M]- 197.05161 139.5
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

patents stripe