CID 2534992

869950-48-1

Structural Information

Molecular Formula
C13H13NO2S
SMILES
C1COC2=C(O1)C=CC(=C2)NCC3=CC=CS3
InChI
InChI=1S/C13H13NO2S/c1-2-11(17-7-1)9-14-10-3-4-12-13(8-10)16-6-5-15-12/h1-4,7-8,14H,5-6,9H2
InChIKey
AWFOJZJTUDVDFF-UHFFFAOYSA-N
Compound name
N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.0667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 150.6
[M+Na]+ 270.05592 158.1
[M-H]- 246.05942 159.5
[M+NH4]+ 265.10052 168.4
[M+K]+ 286.02986 156.6
[M+H-H2O]+ 230.06396 144.8
[M+HCOO]- 292.06490 168.3
[M+CH3COO]- 306.08055 163.6
[M+Na-2H]- 268.04137 156.4
[M]+ 247.06615 152.4
[M]- 247.06725 152.4
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

No patent data available for this compound.