PubChemLite - 618077-17-1 (C22H18ClN3O4S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4Cl)/SC1=S

InChI

InChI=1S/C22H18ClN3O4S2/c1-30-11-10-25-21(29)19(32-22(25)31)18-13-6-2-5-9-16(13)26(20(18)28)12-17(27)24-15-8-4-3-7-14(15)23/h2-9H,10-12H2,1H3,(H,24,27)/b19-18-

InChIKey

FRRZCTMVQSEXQN-HNENSFHCSA-N

Compound name

N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-methoxyethyl)-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]+	488.05000	215.1
[M+Na]+	510.03194	224.3
[M-H]-	486.03544	223.7
[M+NH4]+	505.07654	226.4
[M+K]+	526.00588	216.3
[M+H-H2O]+	470.03998	209.6
[M+HCOO]-	532.04092	219.8
[M+CH3COO]-	546.05657	223.2
[M+Na-2H]-	508.01739	208.4
[M]+	487.04217	221.3
[M]-	487.04327	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.05000

215.1

[M+Na]+

510.03194

224.3

[M-H]-

486.03544

223.7

[M+NH4]+

505.07654

226.4

[M+K]+

526.00588

216.3

[M+H-H2O]+

470.03998

209.6

[M+HCOO]-

532.04092

219.8

[M+CH3COO]-

546.05657

223.2

[M+Na-2H]-

508.01739

208.4

[M]+

487.04217

221.3

[M]-

487.04327

221.3

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

618077-17-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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