PubChemLite - 881639-98-1 (C21H18BrNO3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5

InChI

InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1

InChIKey

VHSVKVWHYFBIFJ-HKZYLEAXSA-N

Compound name

1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

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]+	412.05428	196.6
[M+Na]+	434.03622	207.0
[M-H]-	410.03972	207.0
[M+NH4]+	429.08082	212.8
[M+K]+	450.01016	197.0
[M+H-H2O]+	394.04426	197.0
[M+HCOO]-	456.04520	207.9
[M+CH3COO]-	470.06085	207.9
[M+Na-2H]-	432.02167	196.6
[M]+	411.04645	214.7
[M]-	411.04755	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.05428

196.6

[M+Na]+

434.03622

207.0

[M-H]-

410.03972

207.0

[M+NH4]+

429.08082

212.8

[M+K]+

450.01016

197.0

[M+H-H2O]+

394.04426

197.0

[M+HCOO]-

456.04520

207.9

[M+CH3COO]-

470.06085

207.9

[M+Na-2H]-

432.02167

196.6

[M]+

411.04645

214.7

[M]-

411.04755

214.7

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

881639-98-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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