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

3
Patents

197.05106 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 138.2
[M+Na]+ 220.040278 146.5
[M-H]- 196.043784 143.8
[M+NH4]+ 215.084883 156.4
[M+K]+ 236.014218 145.8
[M+H-H2O]+ 180.048320 132.6
[M+HCOO]- 242.049261 153.9
[M+CH3COO]- 256.064911 151.5
[M+Na-2H]- 218.025726 144.6
[M]+ 197.05051142 139.5
[M]- 197.05160858 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