PubChemLite - Schembl8120142 (C19H18F2N6O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=C(C(=C(C(=C32)F)N4CCC(C4)N5C=CN=N5)F)N)C(=O)O

InChI

InChI=1S/C19H18F2N6O3/c20-13-15(22)12-16(26(9-1-2-9)8-11(18(12)28)19(29)30)14(21)17(13)25-5-3-10(7-25)27-6-4-23-24-27/h4,6,8-10H,1-3,5,7,22H2,(H,29,30)

InChIKey

VTNJFSSLVQOXCY-UHFFFAOYSA-N

Compound name

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-(triazol-1-yl)pyrrolidin-1-yl]quinoline-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]+	417.14812	200.2
[M+Na]+	439.13006	212.8
[M-H]-	415.13356	205.7
[M+NH4]+	434.17466	203.0
[M+K]+	455.10400	202.5
[M+H-H2O]+	399.13810	189.8
[M+HCOO]-	461.13904	214.3
[M+CH3COO]-	475.15469	207.9
[M+Na-2H]-	437.11551	195.0
[M]+	416.14029	201.2
[M]-	416.14139	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.14812

200.2

[M+Na]+

439.13006

212.8

[M-H]-

415.13356

205.7

[M+NH4]+

434.17466

203.0

[M+K]+

455.10400

202.5

[M+H-H2O]+

399.13810

189.8

[M+HCOO]-

461.13904

214.3

[M+CH3COO]-

475.15469

207.9

[M+Na-2H]-

437.11551

195.0

[M]+

416.14029

201.2

[M]-

416.14139

201.2

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

Schembl8120142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe