PubChemLite - Chembl563525 (C20H17ClFNO4)

Structural Information

Molecular Formula

SMILES

C[C@@H](CO)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)F)C(=O)O

InChI

InChI=1S/C20H17ClFNO4/c1-11(10-24)23-9-15(20(26)27)19(25)14-8-12(5-6-17(14)23)7-13-3-2-4-16(21)18(13)22/h2-6,8-9,11,24H,7,10H2,1H3,(H,26,27)/t11-/m0/s1

InChIKey

PPCMZJZCQJICAL-NSHDSACASA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-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]+	390.09028	185.7
[M+Na]+	412.07222	195.8
[M-H]-	388.07572	188.8
[M+NH4]+	407.11682	196.8
[M+K]+	428.04616	189.0
[M+H-H2O]+	372.08026	177.3
[M+HCOO]-	434.08120	196.9
[M+CH3COO]-	448.09685	217.8
[M+Na-2H]-	410.05767	185.5
[M]+	389.08245	189.4
[M]-	389.08355	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.09028

185.7

[M+Na]+

412.07222

195.8

[M-H]-

388.07572

188.8

[M+NH4]+

407.11682

196.8

[M+K]+

428.04616

189.0

[M+H-H2O]+

372.08026

177.3

[M+HCOO]-

434.08120

196.9

[M+CH3COO]-

448.09685

217.8

[M+Na-2H]-

410.05767

185.5

[M]+

389.08245

189.4

[M]-

389.08355

189.4

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

Chembl563525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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