PubChemLite - Ds44170716 (C20H18BrNO2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C(=CC(=C4)Br)C(=O)O

InChI

InChI=1S/C20H18BrNO2/c1-11-5-7-12(8-6-11)18-15-4-2-3-14(15)16-9-13(21)10-17(20(23)24)19(16)22-18/h2-3,5-10,14-15,18,22H,4H2,1H3,(H,23,24)/t14-,15+,18+/m0/s1

InChIKey

PSRRAEGTCHKAMX-HDMKZQKVSA-N

Compound name

(3aR,4S,9bS)-8-bromo-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

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]+	384.05938	187.8
[M+Na]+	406.04132	197.9
[M-H]-	382.04482	194.8
[M+NH4]+	401.08592	204.5
[M+K]+	422.01526	184.3
[M+H-H2O]+	366.04936	187.0
[M+HCOO]-	428.05030	200.5
[M+CH3COO]-	442.06595	198.8
[M+Na-2H]-	404.02677	188.7
[M]+	383.05155	203.3
[M]-	383.05265	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.05938

187.8

[M+Na]+

406.04132

197.9

[M-H]-

382.04482

194.8

[M+NH4]+

401.08592

204.5

[M+K]+

422.01526

184.3

[M+H-H2O]+

366.04936

187.0

[M+HCOO]-

428.05030

200.5

[M+CH3COO]-

442.06595

198.8

[M+Na-2H]-

404.02677

188.7

[M]+

383.05155

203.3

[M]-

383.05265

203.3

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

Ds44170716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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