PubChemLite - Schembl7851193 (C18H12BrF3N4O4)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2Br)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

InChI

InChI=1S/C18H12BrF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

InChIKey

ZDCBDDOYPBTCLT-UHFFFAOYSA-N

Compound name

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-(3-hydroxyazetidin-1-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]+	485.00668	203.6
[M+Na]+	506.98862	215.2
[M-H]-	482.99212	206.8
[M+NH4]+	502.03322	204.9
[M+K]+	522.96256	204.6
[M+H-H2O]+	466.99666	191.6
[M+HCOO]-	528.99760	211.9
[M+CH3COO]-	543.01325	235.6
[M+Na-2H]-	504.97407	200.9
[M]+	483.99885	225.9
[M]-	483.99995	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.00668

203.6

[M+Na]+

506.98862

215.2

[M-H]-

482.99212

206.8

[M+NH4]+

502.03322

204.9

[M+K]+

522.96256

204.6

[M+H-H2O]+

466.99666

191.6

[M+HCOO]-

528.99760

211.9

[M+CH3COO]-

543.01325

235.6

[M+Na-2H]-

504.97407

200.9

[M]+

483.99885

225.9

[M]-

483.99995

225.9

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

Schembl7851193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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