CID 3040907

Crl 40034

Structural Information

Molecular Formula
C16H24N2O4
SMILES
C1CN(CCN1CC2COC3=CC=CC=C3O2)CC(CO)O
InChI
InChI=1S/C16H24N2O4/c19-11-13(20)9-17-5-7-18(8-6-17)10-14-12-21-15-3-1-2-4-16(15)22-14/h1-4,13-14,19-20H,5-12H2
InChIKey
FDFDSZWEPKVYFY-UHFFFAOYSA-N
Compound name
3-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

308.1736 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18088 173.8
[M+Na]+ 331.16282 176.4
[M-H]- 307.16632 175.4
[M+NH4]+ 326.20742 182.0
[M+K]+ 347.13676 174.9
[M+H-H2O]+ 291.17086 164.2
[M+HCOO]- 353.17180 182.2
[M+CH3COO]- 367.18745 200.0
[M+Na-2H]- 329.14827 176.7
[M]+ 308.17305 169.6
[M]- 308.17415 169.6
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.