CID 13370208

3-(4-phenyl piperazinyl)methyl 5-methyl 6-cyclohexyl 1,4-dioxanne fumarate [french]

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]+ 345.25365 188.6
[M+Na]+ 367.23559 189.1
[M-H]- 343.23909 195.7
[M+NH4]+ 362.28019 197.1
[M+K]+ 383.20953 187.0
[M+H-H2O]+ 327.24363 175.9
[M+HCOO]- 389.24457 195.8
[M+CH3COO]- 403.26022 194.9
[M+Na-2H]- 365.22104 189.0
[M]+ 344.24582 178.3
[M]- 344.24692 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.