CID 384071

Nsc673293

Structural Information

Molecular Formula
C22H25N3O5
SMILES
CN1C2=C(C=C(C=C2)C(CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5)O)OC1=O
InChI
InChI=1S/C22H25N3O5/c1-23-17-4-3-16(11-20(17)30-22(23)27)18(26)13-25-8-6-24(7-9-25)12-15-2-5-19-21(10-15)29-14-28-19/h2-5,10-11,18,26H,6-9,12-14H2,1H3
InChIKey
DUADSNVEILLFPW-UHFFFAOYSA-N
Compound name
6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-hydroxyethyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1794 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18668 196.2
[M+Na]+ 434.16862 203.6
[M-H]- 410.17212 204.8
[M+NH4]+ 429.21322 203.0
[M+K]+ 450.14256 201.7
[M+H-H2O]+ 394.17666 187.4
[M+HCOO]- 456.17760 207.3
[M+CH3COO]- 470.19325 205.0
[M+Na-2H]- 432.15407 194.6
[M]+ 411.17885 199.4
[M]- 411.17995 199.4
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.