PubChemLite - 2-amino-dichloro-cyclopropyl-4-(2,6-dimethyl-2,3-dihydro-1h-pyrazin-4-yl)-3,5-difluoro-[?]one (C19H22F2N4O3)

Structural Information

Molecular Formula

SMILES

CC1CN(C=C(N1)C)C2=C(C(=C3C(C(=CN(C3=C2F)C4CC4)C(=O)O)O)N)F

InChI

InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h5,7,9-10,18,23,26H,3-4,6,22H2,1-2H3,(H,27,28)

InChIKey

IYJGRBLKOYUSPD-UHFFFAOYSA-N

Compound name

5-amino-1-cyclopropyl-7-(2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl)-6,8-difluoro-4-hydroxy-4H-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]+	393.17328	196.5
[M+Na]+	415.15522	206.7
[M-H]-	391.15872	197.4
[M+NH4]+	410.19982	198.7
[M+K]+	431.12916	197.1
[M+H-H2O]+	375.16326	186.4
[M+HCOO]-	437.16420	204.6
[M+CH3COO]-	451.17985	225.2
[M+Na-2H]-	413.14067	191.9
[M]+	392.16545	192.5
[M]-	392.16655	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.17328

196.5

[M+Na]+

415.15522

206.7

[M-H]-

391.15872

197.4

[M+NH4]+

410.19982

198.7

[M+K]+

431.12916

197.1

[M+H-H2O]+

375.16326

186.4

[M+HCOO]-

437.16420

204.6

[M+CH3COO]-

451.17985

225.2

[M+Na-2H]-

413.14067

191.9

[M]+

392.16545

192.5

[M]-

392.16655

192.5

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

2-amino-dichloro-cyclopropyl-4-(2,6-dimethyl-2,3-dihydro-1h-pyrazin-4-yl)-3,5-difluoro-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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