PubChemLite - Pd 135964 (C21H19ClF2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C=C(C(=O)C3=C(C(=C(C(=C32)Cl)N4CCC(C4)N)F)N)C(=O)O)F

InChI

InChI=1S/C21H19ClF2N4O3/c1-9-2-3-13(12(23)6-9)28-8-11(21(30)31)20(29)14-17(26)16(24)19(15(22)18(14)28)27-5-4-10(25)7-27/h2-3,6,8,10H,4-5,7,25-26H2,1H3,(H,30,31)

InChIKey

BJIWDRUGGCZEDE-UHFFFAOYSA-N

Compound name

5-amino-7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluoro-4-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]+	449.11868	206.4
[M+Na]+	471.10062	217.7
[M-H]-	447.10412	211.4
[M+NH4]+	466.14522	215.6
[M+K]+	487.07456	209.4
[M+H-H2O]+	431.10866	196.3
[M+HCOO]-	493.10960	217.0
[M+CH3COO]-	507.12525	214.6
[M+Na-2H]-	469.08607	200.4
[M]+	448.11085	205.0
[M]-	448.11195	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.11868

206.4

[M+Na]+

471.10062

217.7

[M-H]-

447.10412

211.4

[M+NH4]+

466.14522

215.6

[M+K]+

487.07456

209.4

[M+H-H2O]+

431.10866

196.3

[M+HCOO]-

493.10960

217.0

[M+CH3COO]-

507.12525

214.6

[M+Na-2H]-

469.08607

200.4

[M]+

448.11085

205.0

[M]-

448.11195

205.0

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

Pd 135964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe