PubChemLite - 99541-65-8 (C25H22N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2N(C(=O)/C(=C/C3=CC=CC=C3O)/S2)NC(=O)C4=CC=CC=C4O)OC

InChI

InChI=1S/C25H22N2O6S/c1-32-20-12-11-16(13-21(20)33-2)25-27(26-23(30)17-8-4-6-10-19(17)29)24(31)22(34-25)14-15-7-3-5-9-18(15)28/h3-14,25,28-29H,1-2H3,(H,26,30)/b22-14-

InChIKey

JAWWHTSHJDFXCA-HMAPJEAMSA-N

Compound name

N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

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]+	479.12712	212.3
[M+Na]+	501.10906	218.2
[M-H]-	477.11256	221.8
[M+NH4]+	496.15366	218.9
[M+K]+	517.08300	212.4
[M+H-H2O]+	461.11710	202.9
[M+HCOO]-	523.11804	225.8
[M+CH3COO]-	537.13369	233.1
[M+Na-2H]-	499.09451	207.8
[M]+	478.11929	214.9
[M]-	478.12039	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12712

212.3

[M+Na]+

501.10906

218.2

[M-H]-

477.11256

221.8

[M+NH4]+

496.15366

218.9

[M+K]+

517.08300

212.4

[M+H-H2O]+

461.11710

202.9

[M+HCOO]-

523.11804

225.8

[M+CH3COO]-

537.13369

233.1

[M+Na-2H]-

499.09451

207.8

[M]+

478.11929

214.9

[M]-

478.12039

214.9

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

99541-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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