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]+ 248.073976 150.6
[M+Na]+ 270.055918 158.1
[M-H]- 246.059424 159.5
[M+NH4]+ 265.100523 168.4
[M+K]+ 286.029858 156.6
[M+H-H2O]+ 230.063960 144.8
[M+HCOO]- 292.064901 168.3
[M+CH3COO]- 306.080551 163.6
[M+Na-2H]- 268.041366 156.4
[M]+ 247.06615142 152.4
[M]- 247.06724858 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.