PubChemLite - 164662-49-1 (C23H23F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)C)F

InChI

InChI=1S/C23H23F2N3O3/c1-12-6-15(24)4-5-19(12)28-11-17(23(30)31)22(29)16-7-18(25)21(8-20(16)28)27-9-13(2)26-14(3)10-27/h4-8,11,13-14,26H,9-10H2,1-3H3,(H,30,31)

InChIKey

YXOXXCCLXWLWBV-UHFFFAOYSA-N

Compound name

7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(4-fluoro-2-methylphenyl)-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]+	428.17803	207.0
[M+Na]+	450.15997	216.3
[M-H]-	426.16347	208.9
[M+NH4]+	445.20457	212.6
[M+K]+	466.13391	207.9
[M+H-H2O]+	410.16801	194.0
[M+HCOO]-	472.16895	215.1
[M+CH3COO]-	486.18460	213.5
[M+Na-2H]-	448.14542	202.8
[M]+	427.17020	202.6
[M]-	427.17130	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.17803

207.0

[M+Na]+

450.15997

216.3

[M-H]-

426.16347

208.9

[M+NH4]+

445.20457

212.6

[M+K]+

466.13391

207.9

[M+H-H2O]+

410.16801

194.0

[M+HCOO]-

472.16895

215.1

[M+CH3COO]-

486.18460

213.5

[M+Na-2H]-

448.14542

202.8

[M]+

427.17020

202.6

[M]-

427.17130

202.6

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

164662-49-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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