PubChemLite - 618077-18-2 (C28H22FN3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=C(C=C5)F)/C2=O

InChI

InChI=1S/C28H22FN3O3S2/c1-16-6-5-7-17(2)24(16)30-22(33)15-31-21-9-4-3-8-20(21)23(26(31)34)25-27(35)32(28(36)37-25)14-18-10-12-19(29)13-11-18/h3-13H,14-15H2,1-2H3,(H,30,33)/b25-23-

InChIKey

GEWMKMRWFPAKSM-BZZOAKBMSA-N

Compound name

N-(2,6-dimethylphenyl)-2-[(3Z)-3-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-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]+	532.11592	227.7
[M+Na]+	554.09786	237.1
[M-H]-	530.10136	238.1
[M+NH4]+	549.14246	236.3
[M+K]+	570.07180	227.6
[M+H-H2O]+	514.10590	219.9
[M+HCOO]-	576.10684	235.2
[M+CH3COO]-	590.12249	234.8
[M+Na-2H]-	552.08331	218.9
[M]+	531.10809	230.1
[M]-	531.10919	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.11592

227.7

[M+Na]+

554.09786

237.1

[M-H]-

530.10136

238.1

[M+NH4]+

549.14246

236.3

[M+K]+

570.07180

227.6

[M+H-H2O]+

514.10590

219.9

[M+HCOO]-

576.10684

235.2

[M+CH3COO]-

590.12249

234.8

[M+Na-2H]-

552.08331

218.9

[M]+

531.10809

230.1

[M]-

531.10919

230.1

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

618077-18-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe