CID 56879

1-butanone, 2-(acetyloxy)-1-(4-fluorophenyl)-4-(4-phenyl-1-piperazinyl)-, maleate

Structural Information

Molecular Formula
C22H25FN2O3
SMILES
CC(=O)OC(CCN1CCN(CC1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H25FN2O3/c1-17(26)28-21(22(27)18-7-9-19(23)10-8-18)11-12-24-13-15-25(16-14-24)20-5-3-2-4-6-20/h2-10,21H,11-16H2,1H3
InChIKey
VFRYLCSHCSOMFC-UHFFFAOYSA-N
Compound name
[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

384.1849 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19218 192.8
[M+Na]+ 407.17412 195.2
[M-H]- 383.17762 196.6
[M+NH4]+ 402.21872 200.1
[M+K]+ 423.14806 190.7
[M+H-H2O]+ 367.18216 180.3
[M+HCOO]- 429.18310 205.4
[M+CH3COO]- 443.19875 219.5
[M+Na-2H]- 405.15957 190.6
[M]+ 384.18435 189.1
[M]- 384.18545 189.1
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

patents stripe