PubChemLite - Bromocodeinone (C17H16BrNO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3C(=O)C=C4)O)Br

InChI

InChI=1S/C17H16BrNO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11,16,21H,4-6H2,1H3/t9-,11+,16-,17-/m0/s1

InChIKey

VZHSBJMGYUSHHY-ZCFJKREUSA-N

Compound name

(4R,4aR,7aR,12bS)-11-bromo-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	362.03865	178.2
[M+Na]+	384.02059	189.1
[M-H]-	360.02409	184.4
[M+NH4]+	379.06519	199.2
[M+K]+	399.99453	178.4
[M+H-H2O]+	344.02863	177.3
[M+HCOO]-	406.02957	186.7
[M+CH3COO]-	420.04522	189.9
[M+Na-2H]-	382.00604	182.8
[M]+	361.03082	196.5
[M]-	361.03192	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.03865

178.2

[M+Na]+

384.02059

189.1

[M-H]-

360.02409

184.4

[M+NH4]+

379.06519

199.2

[M+K]+

399.99453

178.4

[M+H-H2O]+

344.02863

177.3

[M+HCOO]-

406.02957

186.7

[M+CH3COO]-

420.04522

189.9

[M+Na-2H]-

382.00604

182.8

[M]+

361.03082

196.5

[M]-

361.03192

196.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bromocodeinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe