PubChemLite - 1589503-97-8 (C26H27F2N3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC(=C1CN(C)C)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC

InChI

InChI=1S/C26H27F2N3O6S/c1-5-36-25(32)22-19(14-29(3)4)23(16-10-12-17(13-11-16)31(34)35)38-24(22)30(26(33)37-6-2)15-18-20(27)8-7-9-21(18)28/h7-13H,5-6,14-15H2,1-4H3

InChIKey

RXZAFTDZUPTIRJ-UHFFFAOYSA-N

Compound name

ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)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]+	548.16618	230.6
[M+Na]+	570.14812	233.0
[M-H]-	546.15162	239.9
[M+NH4]+	565.19272	236.8
[M+K]+	586.12206	226.5
[M+H-H2O]+	530.15616	222.8
[M+HCOO]-	592.15710	248.0
[M+CH3COO]-	606.17275	252.4
[M+Na-2H]-	568.13357	225.9
[M]+	547.15835	235.9
[M]-	547.15945	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.16618

230.6

[M+Na]+

570.14812

233.0

[M-H]-

546.15162

239.9

[M+NH4]+

565.19272

236.8

[M+K]+

586.12206

226.5

[M+H-H2O]+

530.15616

222.8

[M+HCOO]-

592.15710

248.0

[M+CH3COO]-

606.17275

252.4

[M+Na-2H]-

568.13357

225.9

[M]+

547.15835

235.9

[M]-

547.15945

235.9

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

1589503-97-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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