PubChemLite - 476483-19-9 (C27H26BrN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)OC)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br

InChI

InChI=1S/C27H26BrN3O3S/c1-14-22(25(33)31-26-30-18-11-16(28)7-10-21(18)35-26)23(15-5-8-17(34-4)9-6-15)24-19(29-14)12-27(2,3)13-20(24)32/h5-11,23,29H,12-13H2,1-4H3,(H,30,31,33)

InChIKey

UQPUUONRDXLXHV-UHFFFAOYSA-N

Compound name

N-(5-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

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]+	552.09508	215.5
[M+Na]+	574.07702	226.5
[M-H]-	550.08052	225.6
[M+NH4]+	569.12162	227.4
[M+K]+	590.05096	213.1
[M+H-H2O]+	534.08506	213.5
[M+HCOO]-	596.08600	224.2
[M+CH3COO]-	610.10165	224.9
[M+Na-2H]-	572.06247	215.9
[M]+	551.08725	237.1
[M]-	551.08835	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.09508

215.5

[M+Na]+

574.07702

226.5

[M-H]-

550.08052

225.6

[M+NH4]+

569.12162

227.4

[M+K]+

590.05096

213.1

[M+H-H2O]+

534.08506

213.5

[M+HCOO]-

596.08600

224.2

[M+CH3COO]-

610.10165

224.9

[M+Na-2H]-

572.06247

215.9

[M]+

551.08725

237.1

[M]-

551.08835

237.1

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

476483-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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