PubChemLite - 609796-90-9 (C22H17N3O5S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)C(=O)OC)/SC1=S

InChI

InChI=1S/C22H17N3O5S2/c1-24-20(28)18(32-22(24)31)17-14-5-3-4-6-15(14)25(19(17)27)11-16(26)23-13-9-7-12(8-10-13)21(29)30-2/h3-10H,11H2,1-2H3,(H,23,26)/b18-17-

InChIKey

AKYXYOCVSVGCHN-ZCXUNETKSA-N

Compound name

methyl 4-[[2-[(3Z)-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate

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]+	468.06825	210.1
[M+Na]+	490.05019	218.2
[M-H]-	466.05369	218.6
[M+NH4]+	485.09479	220.9
[M+K]+	506.02413	211.9
[M+H-H2O]+	450.05823	204.4
[M+HCOO]-	512.05917	218.5
[M+CH3COO]-	526.07482	232.7
[M+Na-2H]-	488.03564	203.6
[M]+	467.06042	214.4
[M]-	467.06152	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.06825

210.1

[M+Na]+

490.05019

218.2

[M-H]-

466.05369

218.6

[M+NH4]+

485.09479

220.9

[M+K]+

506.02413

211.9

[M+H-H2O]+

450.05823

204.4

[M+HCOO]-

512.05917

218.5

[M+CH3COO]-

526.07482

232.7

[M+Na-2H]-

488.03564

203.6

[M]+

467.06042

214.4

[M]-

467.06152

214.4

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

609796-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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