CID 145975294

Brorphine

Structural Information

Molecular Formula
C20H22BrN3O
SMILES
CC(C1=CC=C(C=C1)Br)N2CCC(CC2)N3C4=CC=CC=C4NC3=O
InChI
InChI=1S/C20H22BrN3O/c1-14(15-6-8-16(21)9-7-15)23-12-10-17(11-13-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-9,14,17H,10-13H2,1H3,(H,22,25)
InChIKey
CNOFBGYRMCBVLO-UHFFFAOYSA-N
Compound name
3-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

10
Patents

399.09464 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10192 189.4
[M+Na]+ 422.08386 194.4
[M+NH4]+ 417.12846 193.3
[M+K]+ 438.05780 193.9
[M-H]- 398.08736 192.1
[M+Na-2H]- 420.06931 193.1
[M]+ 399.09409 189.7
[M]- 399.09519 189.7
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