PubChemLite - Kr-10876 (C20H19F2N3O3)

Structural Information

Molecular Formula

SMILES

CN1CC2=C(C1)CN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C20H19F2N3O3/c1-23-5-10-7-24(8-11(10)6-23)18-15(21)4-13-17(16(18)22)25(12-2-3-12)9-14(19(13)26)20(27)28/h4,9,12H,2-3,5-8H2,1H3,(H,27,28)

InChIKey

XEOJRRQNMZDMEK-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6,8-difluoro-7-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-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]+	388.14671	192.1
[M+Na]+	410.12865	204.4
[M-H]-	386.13215	197.4
[M+NH4]+	405.17325	200.3
[M+K]+	426.10259	195.2
[M+H-H2O]+	370.13669	183.2
[M+HCOO]-	432.13763	204.6
[M+CH3COO]-	446.15328	200.9
[M+Na-2H]-	408.11410	186.6
[M]+	387.13888	193.7
[M]-	387.13998	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.14671

192.1

[M+Na]+

410.12865

204.4

[M-H]-

386.13215

197.4

[M+NH4]+

405.17325

200.3

[M+K]+

426.10259

195.2

[M+H-H2O]+

370.13669

183.2

[M+HCOO]-

432.13763

204.6

[M+CH3COO]-

446.15328

200.9

[M+Na-2H]-

408.11410

186.6

[M]+

387.13888

193.7

[M]-

387.13998

193.7

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

Kr-10876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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