PubChemLite - Bretazenil (C19H20BrN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br

InChI

InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

InChIKey

LWUDDYHYYNNIQI-ZDUSSCGKSA-N

Compound name

tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

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]+	418.07608	194.3
[M+Na]+	440.05802	205.7
[M-H]-	416.06152	201.6
[M+NH4]+	435.10262	210.9
[M+K]+	456.03196	197.6
[M+H-H2O]+	400.06606	193.7
[M+HCOO]-	462.06700	206.1
[M+CH3COO]-	476.08265	205.3
[M+Na-2H]-	438.04347	195.5
[M]+	417.06825	211.9
[M]-	417.06935	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.07608

194.3

[M+Na]+

440.05802

205.7

[M-H]-

416.06152

201.6

[M+NH4]+

435.10262

210.9

[M+K]+

456.03196

197.6

[M+H-H2O]+

400.06606

193.7

[M+HCOO]-

462.06700

206.1

[M+CH3COO]-

476.08265

205.3

[M+Na-2H]-

438.04347

195.5

[M]+

417.06825

211.9

[M]-

417.06935

211.9

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

Bretazenil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe