PubChemLite - Schembl8563910 (C19H19F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)(C(F)(F)F)N

InChI

InChI=1S/C19H19F4N3O3/c1-9-14-11(10-2-3-10)6-12(17(28)29)16(27)26(14)7-13(20)15(9)25-5-4-18(24,8-25)19(21,22)23/h6-7,10H,2-5,8,24H2,1H3,(H,28,29)

InChIKey

AHIGNMBXUAULHZ-UHFFFAOYSA-N

Compound name

8-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-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]+	414.14354	188.5
[M+Na]+	436.12548	199.9
[M-H]-	412.12898	191.1
[M+NH4]+	431.17008	195.8
[M+K]+	452.09942	192.2
[M+H-H2O]+	396.13352	179.0
[M+HCOO]-	458.13446	199.1
[M+CH3COO]-	472.15011	226.8
[M+Na-2H]-	434.11093	186.4
[M]+	413.13571	185.8
[M]-	413.13681	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.14354

188.5

[M+Na]+

436.12548

199.9

[M-H]-

412.12898

191.1

[M+NH4]+

431.17008

195.8

[M+K]+

452.09942

192.2

[M+H-H2O]+

396.13352

179.0

[M+HCOO]-

458.13446

199.1

[M+CH3COO]-

472.15011

226.8

[M+Na-2H]-

434.11093

186.4

[M]+

413.13571

185.8

[M]-

413.13681

185.8

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

Schembl8563910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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