PubChemLite - Bromocodide (C18H20BrNO2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)Br

InChI

InChI=1S/C18H20BrNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3-6,11-13,17H,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1

InChIKey

HUJIUABKBDAGKG-AFSSITGASA-N

Compound name

(4R,4aR,7S,7aR,12bS)-7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	362.07503	181.1
[M+Na]+	384.05697	191.1
[M-H]-	360.06047	188.0
[M+NH4]+	379.10157	202.6
[M+K]+	400.03091	180.9
[M+H-H2O]+	344.06501	179.5
[M+HCOO]-	406.06595	190.5
[M+CH3COO]-	420.08160	192.8
[M+Na-2H]-	382.04242	185.7
[M]+	361.06720	200.1
[M]-	361.06830	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.07503

181.1

[M+Na]+

384.05697

191.1

[M-H]-

360.06047

188.0

[M+NH4]+

379.10157

202.6

[M+K]+

400.03091

180.9

[M+H-H2O]+

344.06501

179.5

[M+HCOO]-

406.06595

190.5

[M+CH3COO]-

420.08160

192.8

[M+Na-2H]-

382.04242

185.7

[M]+

361.06720

200.1

[M]-

361.06830

200.1

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

Bromocodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe