PubChemLite - Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate (C24H22F2N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC

InChI

InChI=1S/C24H22F2N2O6S/c1-4-33-23(29)20-14(3)21(15-9-11-16(12-10-15)28(31)32)35-22(20)27(24(30)34-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13H2,1-3H3

InChIKey

VEQKKZQAOCWPKO-UHFFFAOYSA-N

Compound name

ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-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]+	505.12395	218.7
[M+Na]+	527.10589	223.1
[M-H]-	503.10939	227.3
[M+NH4]+	522.15049	226.6
[M+K]+	543.07983	215.5
[M+H-H2O]+	487.11393	211.9
[M+HCOO]-	549.11487	235.5
[M+CH3COO]-	563.13052	238.7
[M+Na-2H]-	525.09134	214.6
[M]+	504.11612	223.0
[M]-	504.11722	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12395

218.7

[M+Na]+

527.10589

223.1

[M-H]-

503.10939

227.3

[M+NH4]+

522.15049

226.6

[M+K]+

543.07983

215.5

[M+H-H2O]+

487.11393

211.9

[M+HCOO]-

549.11487

235.5

[M+CH3COO]-

563.13052

238.7

[M+Na-2H]-

525.09134

214.6

[M]+

504.11612

223.0

[M]-

504.11722

223.0

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

Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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