PubChemLite - 308096-48-2 (C26H21F3N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(F)(F)F)/C#N

InChI

InChI=1S/C26H21F3N2O4S/c1-2-34-25(33)22-19-8-3-4-9-21(19)36-24(22)31-23(32)16(14-30)13-18-10-11-20(35-18)15-6-5-7-17(12-15)26(27,28)29/h5-7,10-13H,2-4,8-9H2,1H3,(H,31,32)/b16-13+

InChIKey

APCFYQLDRNFPGK-DTQAZKPQSA-N

Compound name

ethyl 2-[[(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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]+	515.12471	230.7
[M+Na]+	537.10665	239.4
[M-H]-	513.11015	236.1
[M+NH4]+	532.15125	238.9
[M+K]+	553.08059	232.1
[M+H-H2O]+	497.11469	215.1
[M+HCOO]-	559.11563	238.3
[M+CH3COO]-	573.13128	246.0
[M+Na-2H]-	535.09210	224.4
[M]+	514.11688	226.7
[M]-	514.11798	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.12471

230.7

[M+Na]+

537.10665

239.4

[M-H]-

513.11015

236.1

[M+NH4]+

532.15125

238.9

[M+K]+

553.08059

232.1

[M+H-H2O]+

497.11469

215.1

[M+HCOO]-

559.11563

238.3

[M+CH3COO]-

573.13128

246.0

[M+Na-2H]-

535.09210

224.4

[M]+

514.11688

226.7

[M]-

514.11798

226.7

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

308096-48-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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