CID 3040911

Crl 4010

Structural Information

Molecular Formula
C17H24N2O4
SMILES
CC(=O)OCCN1CCN(CC1)CC2COC3=CC=CC=C3O2
InChI
InChI=1S/C17H24N2O4/c1-14(20)21-11-10-18-6-8-19(9-7-18)12-15-13-22-16-4-2-3-5-17(16)23-15/h2-5,15H,6-13H2,1H3
InChIKey
JLKOUQFRWQEOAO-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.1736 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.180876 177.1
[M+Na]+ 343.162818 180.4
[M-H]- 319.166324 181.2
[M+NH4]+ 338.207423 186.1
[M+K]+ 359.136758 179.8
[M+H-H2O]+ 303.170860 166.7
[M+HCOO]- 365.171801 188.3
[M+CH3COO]- 379.187451 206.3
[M+Na-2H]- 341.148266 180.2
[M]+ 320.17305142 175.9
[M]- 320.17414858 175.9
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.