CID 156321

Bromperidol decanoate

Structural Information

Molecular Formula
C31H41BrFNO3
SMILES
CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Br
InChI
InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
InChIKey
ZINCPWWBSRSXBH-UHFFFAOYSA-N
Compound name
[4-(4-bromophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

386
Patents

573.2254 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.23268 238.1
[M+Na]+ 596.21462 241.2
[M-H]- 572.21812 244.2
[M+NH4]+ 591.25922 245.6
[M+K]+ 612.18856 227.7
[M+H-H2O]+ 556.22266 232.4
[M+HCOO]- 618.22360 247.8
[M+CH3COO]- 632.23925 248.2
[M+Na-2H]- 594.20007 233.4
[M]+ 573.22485 256.7
[M]- 573.22595 256.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe