CID 16740

Haloperidide oxalate

Structural Information

Molecular Formula
C26H30ClFN2O2
SMILES
C1CCN(C1)C(=O)C2(CCN(CC2)C(CCC(=O)C3=CC=CC=C3)F)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C26H30ClFN2O2/c27-22-10-6-9-21(19-22)26(25(32)30-15-4-5-16-30)13-17-29(18-14-26)24(28)12-11-23(31)20-7-2-1-3-8-20/h1-3,6-10,19,24H,4-5,11-18H2
InChIKey
VWVGNJZXEKLCGS-UHFFFAOYSA-N
Compound name
4-[4-(3-chlorophenyl)-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.198 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.20528 211.4
[M+Na]+ 479.18722 213.1
[M-H]- 455.19072 217.7
[M+NH4]+ 474.23182 220.0
[M+K]+ 495.16116 206.0
[M+H-H2O]+ 439.19526 198.8
[M+HCOO]- 501.19620 217.3
[M+CH3COO]- 515.21185 216.7
[M+Na-2H]- 477.17267 205.0
[M]+ 456.19745 205.8
[M]- 456.19855 205.8
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.