CID 13370208

Piperazine, 1-((5-methyl-1,4-dioxaspiro(5.5)undec-3-yl)methyl)-4-phenyl-, (e)-2-butenedioate

Structural Information

Molecular Formula
C21H32N2O2
SMILES
CC1C2(CCCCC2)OCC(O1)CN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C21H32N2O2/c1-18-21(10-6-3-7-11-21)24-17-20(25-18)16-22-12-14-23(15-13-22)19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3
InChIKey
BTULWKNNOFGEEO-UHFFFAOYSA-N
Compound name
1-[(5-methyl-1,4-dioxaspiro[5.5]undecan-3-yl)methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.24637 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.253646 188.6
[M+Na]+ 367.235588 189.1
[M-H]- 343.239094 195.7
[M+NH4]+ 362.280193 197.1
[M+K]+ 383.209528 187.0
[M+H-H2O]+ 327.243630 175.9
[M+HCOO]- 389.244571 195.8
[M+CH3COO]- 403.260221 194.9
[M+Na-2H]- 365.221036 189.0
[M]+ 344.24582142 178.3
[M]- 344.24691858 178.3
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.