PubChemLite - 617694-93-6 (C23H20N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CCCC(=O)O)/C2=O

InChI

InChI=1S/C23H20N2O4S2/c1-14-8-10-15(11-9-14)13-25-17-6-3-2-5-16(17)19(21(25)28)20-22(29)24(23(30)31-20)12-4-7-18(26)27/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,26,27)/b20-19-

InChIKey

JGFAWPHZNUJCIY-VXPUYCOJSA-N

Compound name

4-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

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]+	453.09374	208.0
[M+Na]+	475.07568	216.8
[M-H]-	451.07918	215.1
[M+NH4]+	470.12028	219.4
[M+K]+	491.04962	208.9
[M+H-H2O]+	435.08372	202.5
[M+HCOO]-	497.08466	214.6
[M+CH3COO]-	511.10031	216.1
[M+Na-2H]-	473.06113	199.9
[M]+	452.08591	211.6
[M]-	452.08701	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.09374

208.0

[M+Na]+

475.07568

216.8

[M-H]-

451.07918

215.1

[M+NH4]+

470.12028

219.4

[M+K]+

491.04962

208.9

[M+H-H2O]+

435.08372

202.5

[M+HCOO]-

497.08466

214.6

[M+CH3COO]-

511.10031

216.1

[M+Na-2H]-

473.06113

199.9

[M]+

452.08591

211.6

[M]-

452.08701

211.6

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

617694-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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