PubChemLite - 617695-00-8 (C24H22N2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5CCCO5)/C2=O

InChI

InChI=1S/C24H22N2O3S2/c1-15-8-10-16(11-9-15)13-25-19-7-3-2-6-18(19)20(22(25)27)21-23(28)26(24(30)31-21)14-17-5-4-12-29-17/h2-3,6-11,17H,4-5,12-14H2,1H3/b21-20-

InChIKey

YILALMHIAAYXNG-MRCUWXFGSA-N

Compound name

(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	451.11446	209.6
[M+Na]+	473.09640	219.4
[M-H]-	449.09990	222.3
[M+NH4]+	468.14100	222.8
[M+K]+	489.07034	213.5
[M+H-H2O]+	433.10444	205.6
[M+HCOO]-	495.10538	217.7
[M+CH3COO]-	509.12103	219.0
[M+Na-2H]-	471.08185	199.3
[M]+	450.10663	212.1
[M]-	450.10773	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.11446

209.6

[M+Na]+

473.09640

219.4

[M-H]-

449.09990

222.3

[M+NH4]+

468.14100

222.8

[M+K]+

489.07034

213.5

[M+H-H2O]+

433.10444

205.6

[M+HCOO]-

495.10538

217.7

[M+CH3COO]-

509.12103

219.0

[M+Na-2H]-

471.08185

199.3

[M]+

450.10663

212.1

[M]-

450.10773

212.1

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

617695-00-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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