PubChemLite - Schembl1061396 (C22H21ClFNO6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C=C2OCCCO)N(C=C(C3=O)C(=O)O)CCO

InChI

InChI=1S/C22H21ClFNO6/c23-17-4-1-3-13(20(17)24)9-14-10-15-18(11-19(14)31-8-2-6-26)25(5-7-27)12-16(21(15)28)22(29)30/h1,3-4,10-12,26-27H,2,5-9H2,(H,29,30)

InChIKey

OMQFGQXWOZFDNX-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropoxy)-4-oxoquinoline-3-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]+	450.11144	200.4
[M+Na]+	472.09338	209.7
[M-H]-	448.09688	202.0
[M+NH4]+	467.13798	208.3
[M+K]+	488.06732	203.0
[M+H-H2O]+	432.10142	191.4
[M+HCOO]-	494.10236	210.6
[M+CH3COO]-	508.11801	226.4
[M+Na-2H]-	470.07883	199.5
[M]+	449.10361	206.7
[M]-	449.10471	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.11144

200.4

[M+Na]+

472.09338

209.7

[M-H]-

448.09688

202.0

[M+NH4]+

467.13798

208.3

[M+K]+

488.06732

203.0

[M+H-H2O]+

432.10142

191.4

[M+HCOO]-

494.10236

210.6

[M+CH3COO]-

508.11801

226.4

[M+Na-2H]-

470.07883

199.5

[M]+

449.10361

206.7

[M]-

449.10471

206.7

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

Schembl1061396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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