CID 208844

Dioxadilol

Structural Information

Molecular Formula
C16H25NO4
SMILES
CC(C)(C)NCC(COCC1COC2=CC=CC=C2O1)O
InChI
InChI=1S/C16H25NO4/c1-16(2,3)17-8-12(18)9-19-10-13-11-20-14-6-4-5-7-15(14)21-13/h4-7,12-13,17-18H,8-11H2,1-3H3
InChIKey
ZJWWWCZRROHPDH-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

295.17834 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18562 171.4
[M+Na]+ 318.16756 174.9
[M-H]- 294.17106 174.6
[M+NH4]+ 313.21216 184.0
[M+K]+ 334.14150 175.2
[M+H-H2O]+ 278.17560 164.5
[M+HCOO]- 340.17654 186.5
[M+CH3COO]- 354.19219 203.3
[M+Na-2H]- 316.15301 177.8
[M]+ 295.17779 173.3
[M]- 295.17889 173.3
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.