PubChemLite - 618076-06-5 (C25H25N3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25N3O3S2/c1-14(2)12-28-24(31)22(33-25(28)32)21-18-7-5-6-8-19(18)27(23(21)30)13-20(29)26-17-10-9-15(3)16(4)11-17/h5-11,14H,12-13H2,1-4H3,(H,26,29)/b22-21-

InChIKey

NOELTDYQPCVKPR-DQRAZIAOSA-N

Compound name

N-(3,4-dimethylphenyl)-2-[(3Z)-3-[3-(2-methylpropyl)-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]+	480.14101	216.1
[M+Na]+	502.12295	224.2
[M-H]-	478.12645	224.5
[M+NH4]+	497.16755	227.1
[M+K]+	518.09689	216.5
[M+H-H2O]+	462.13099	210.3
[M+HCOO]-	524.13193	223.0
[M+CH3COO]-	538.14758	239.2
[M+Na-2H]-	500.10840	206.9
[M]+	479.13318	219.9
[M]-	479.13428	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14101

216.1

[M+Na]+

502.12295

224.2

[M-H]-

478.12645

224.5

[M+NH4]+

497.16755

227.1

[M+K]+

518.09689

216.5

[M+H-H2O]+

462.13099

210.3

[M+HCOO]-

524.13193

223.0

[M+CH3COO]-

538.14758

239.2

[M+Na-2H]-

500.10840

206.9

[M]+

479.13318

219.9

[M]-

479.13428

219.9

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

618076-06-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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