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]+ 309.180876 173.8
[M+Na]+ 331.162818 176.4
[M-H]- 307.166324 175.4
[M+NH4]+ 326.207423 182.0
[M+K]+ 347.136758 174.9
[M+H-H2O]+ 291.170860 164.2
[M+HCOO]- 353.171801 182.2
[M+CH3COO]- 367.187451 200.0
[M+Na-2H]- 329.148266 176.7
[M]+ 308.17305142 169.6
[M]- 308.17414858 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.