PubChemLite - 74627-42-2 (C19H21BrN4O)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Br)CC(C#N)C(=O)N

InChI

InChI=1S/C19H21BrN4O/c1-24-9-10(5-11(8-21)19(22)25)6-13-12-3-2-4-15-17(12)14(7-16(13)24)18(20)23-15/h2-4,10-11,13,16,23H,5-7,9H2,1H3,(H2,22,25)/t10-,11?,13?,16-/m1/s1

InChIKey

AQZQBEYFPTZFAO-VYXACLINSA-N

Compound name

3-[(6aR,9S)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide

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]+	401.09715	190.8
[M+Na]+	423.07909	202.1
[M-H]-	399.08259	191.4
[M+NH4]+	418.12369	204.8
[M+K]+	439.05303	185.5
[M+H-H2O]+	383.08713	182.3
[M+HCOO]-	445.08807	199.7
[M+CH3COO]-	459.10372	198.5
[M+Na-2H]-	421.06454	190.8
[M]+	400.08932	199.3
[M]-	400.09042	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.09715

190.8

[M+Na]+

423.07909

202.1

[M-H]-

399.08259

191.4

[M+NH4]+

418.12369

204.8

[M+K]+

439.05303

185.5

[M+H-H2O]+

383.08713

182.3

[M+HCOO]-

445.08807

199.7

[M+CH3COO]-

459.10372

198.5

[M+Na-2H]-

421.06454

190.8

[M]+

400.08932

199.3

[M]-

400.09042

199.3

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

74627-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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