CID 24841970

97181-25-4

Structural Information

Molecular Formula
C21H27N3O4
SMILES
C/C(=C\C(=O)N1CCN(CC1)CC(=O)N2CCCC2)/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H27N3O4/c1-16(17-4-5-18-19(13-17)28-15-27-18)12-20(25)24-10-8-22(9-11-24)14-21(26)23-6-2-3-7-23/h4-5,12-13H,2-3,6-11,14-15H2,1H3/b16-12+
InChIKey
QSPLXNMCBUHRBL-FOWTUZBSSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.20016 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20744 194.1
[M+Na]+ 408.18938 195.5
[M-H]- 384.19288 200.1
[M+NH4]+ 403.23398 202.0
[M+K]+ 424.16332 194.1
[M+H-H2O]+ 368.19742 184.6
[M+HCOO]- 430.19836 202.5
[M+CH3COO]- 444.21401 200.8
[M+Na-2H]- 406.17483 187.9
[M]+ 385.19961 189.7
[M]- 385.20071 189.7
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.