CID 3068444

83449-34-7

Structural Information

Molecular Formula
C21H25NO4
SMILES
C1COC2=C(O1)C=CC(=C2)CCCCNCC3COC4=CC=CC=C4O3
InChI
InChI=1S/C21H25NO4/c1-2-7-20-18(6-1)25-15-17(26-20)14-22-10-4-3-5-16-8-9-19-21(13-16)24-12-11-23-19/h1-2,6-9,13,17,22H,3-5,10-12,14-15H2
InChIKey
NMTDHLGGRIDOKW-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

355.17834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 185.6
[M+Na]+ 378.16756 189.2
[M-H]- 354.17106 194.6
[M+NH4]+ 373.21216 193.9
[M+K]+ 394.14150 189.4
[M+H-H2O]+ 338.17560 175.9
[M+HCOO]- 400.17654 199.1
[M+CH3COO]- 414.19219 194.5
[M+Na-2H]- 376.15301 193.1
[M]+ 355.17779 186.8
[M]- 355.17889 186.8
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