CID 3040909

Crl 4011

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CCC(=O)OCCN1CCN(CC1)CC2COC3=CC=CC=C3O2
InChI
InChI=1S/C18H26N2O4/c1-2-18(21)22-12-11-19-7-9-20(10-8-19)13-15-14-23-16-5-3-4-6-17(16)24-15/h3-6,15H,2,7-14H2,1H3
InChIKey
GYDXLMUFKUPSOS-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

334.18927 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19655 181.7
[M+Na]+ 357.17849 184.5
[M-H]- 333.18199 185.6
[M+NH4]+ 352.22309 190.1
[M+K]+ 373.15243 183.7
[M+H-H2O]+ 317.18653 171.0
[M+HCOO]- 379.18747 192.5
[M+CH3COO]- 393.20312 209.2
[M+Na-2H]- 355.16394 184.2
[M]+ 334.18872 180.8
[M]- 334.18982 180.8
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

No patent data available for this compound.