PubChemLite - 1644158-26-8 (C18H17F3N2O7)

Structural Information

Molecular Formula

SMILES

COC1=C(N(C=C(C1=O)C(=O)NCC2=C(C=C(C=C2F)F)F)CC(O)O)C(=O)OC

InChI

InChI=1S/C18H17F3N2O7/c1-29-16-14(18(28)30-2)23(7-13(24)25)6-10(15(16)26)17(27)22-5-9-11(20)3-8(19)4-12(9)21/h3-4,6,13,24-25H,5,7H2,1-2H3,(H,22,27)

InChIKey

NRAIQIRWGAONGI-UHFFFAOYSA-N

Compound name

methyl 1-(2,2-dihydroxyethyl)-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

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]+	431.10608	192.0
[M+Na]+	453.08802	200.4
[M-H]-	429.09152	192.0
[M+NH4]+	448.13262	199.0
[M+K]+	469.06196	197.5
[M+H-H2O]+	413.09606	180.7
[M+HCOO]-	475.09700	207.2
[M+CH3COO]-	489.11265	228.4
[M+Na-2H]-	451.07347	187.8
[M]+	430.09825	193.9
[M]-	430.09935	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.10608

192.0

[M+Na]+

453.08802

200.4

[M-H]-

429.09152

192.0

[M+NH4]+

448.13262

199.0

[M+K]+

469.06196

197.5

[M+H-H2O]+

413.09606

180.7

[M+HCOO]-

475.09700

207.2

[M+CH3COO]-

489.11265

228.4

[M+Na-2H]-

451.07347

187.8

[M]+

430.09825

193.9

[M]-

430.09935

193.9

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

1644158-26-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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