PubChemLite - 618072-53-0 (C22H18FN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4F)/SC1=S

InChI

InChI=1S/C22H18FN3O3S2/c1-2-11-25-21(29)19(31-22(25)30)18-13-7-3-6-10-16(13)26(20(18)28)12-17(27)24-15-9-5-4-8-14(15)23/h3-10H,2,11-12H2,1H3,(H,24,27)/b19-18-

InChIKey

YZZHQYFYWBUVRK-HNENSFHCSA-N

Compound name

N-(2-fluorophenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

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]+	456.08464	206.7
[M+Na]+	478.06658	216.0
[M-H]-	454.07008	213.9
[M+NH4]+	473.11118	218.5
[M+K]+	494.04052	207.7
[M+H-H2O]+	438.07462	199.8
[M+HCOO]-	500.07556	214.8
[M+CH3COO]-	514.09121	215.0
[M+Na-2H]-	476.05203	199.6
[M]+	455.07681	208.8
[M]-	455.07791	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.08464

206.7

[M+Na]+

478.06658

216.0

[M-H]-

454.07008

213.9

[M+NH4]+

473.11118

218.5

[M+K]+

494.04052

207.7

[M+H-H2O]+

438.07462

199.8

[M+HCOO]-

500.07556

214.8

[M+CH3COO]-

514.09121

215.0

[M+Na-2H]-

476.05203

199.6

[M]+

455.07681

208.8

[M]-

455.07791

208.8

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

618072-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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