PubChemLite - Ethyl 2-[2-[(1-hexyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]-4,5-dihydrothiazol-4-yl]acetate (C23H29N3O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC(CS3)CC(=O)OCC)O

InChI

InChI=1S/C23H29N3O5S/c1-3-5-6-9-12-26-17-11-8-7-10-16(17)20(28)19(22(26)30)21(29)25-23-24-15(14-32-23)13-18(27)31-4-2/h7-8,10-11,15,28H,3-6,9,12-14H2,1-2H3,(H,24,25,29)

InChIKey

JIBXWDYCCAMVQE-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate

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]+	460.19008	210.1
[M+Na]+	482.17202	215.5
[M-H]-	458.17552	213.4
[M+NH4]+	477.21662	218.5
[M+K]+	498.14596	210.2
[M+H-H2O]+	442.18006	201.5
[M+HCOO]-	504.18100	221.9
[M+CH3COO]-	518.19665	232.2
[M+Na-2H]-	480.15747	206.3
[M]+	459.18225	216.8
[M]-	459.18335	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19008

210.1

[M+Na]+

482.17202

215.5

[M-H]-

458.17552

213.4

[M+NH4]+

477.21662

218.5

[M+K]+

498.14596

210.2

[M+H-H2O]+

442.18006

201.5

[M+HCOO]-

504.18100

221.9

[M+CH3COO]-

518.19665

232.2

[M+Na-2H]-

480.15747

206.3

[M]+

459.18225

216.8

[M]-

459.18335

216.8

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

Ethyl 2-[2-[(1-hexyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]-4,5-dihydrothiazol-4-yl]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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