PubChemLite - 618079-99-5 (C23H23FN2O4S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)NCC3=CC=CO3)OC4=CC=C(C=C4)F

InChI

InChI=1S/C23H23FN2O4S/c1-14(30-16-10-8-15(24)9-11-16)21(27)26-23-20(18-6-2-3-7-19(18)31-23)22(28)25-13-17-5-4-12-29-17/h4-5,8-12,14H,2-3,6-7,13H2,1H3,(H,25,28)(H,26,27)

InChIKey

FEYJMVOVKJGYEV-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenoxy)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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]+	443.14354	203.9
[M+Na]+	465.12548	208.6
[M-H]-	441.12898	214.1
[M+NH4]+	460.17008	215.9
[M+K]+	481.09942	205.5
[M+H-H2O]+	425.13352	196.1
[M+HCOO]-	487.13446	220.0
[M+CH3COO]-	501.15011	230.6
[M+Na-2H]-	463.11093	201.1
[M]+	442.13571	207.2
[M]-	442.13681	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.14354

203.9

[M+Na]+

465.12548

208.6

[M-H]-

441.12898

214.1

[M+NH4]+

460.17008

215.9

[M+K]+

481.09942

205.5

[M+H-H2O]+

425.13352

196.1

[M+HCOO]-

487.13446

220.0

[M+CH3COO]-

501.15011

230.6

[M+Na-2H]-

463.11093

201.1

[M]+

442.13571

207.2

[M]-

442.13681

207.2

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

618079-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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