PubChemLite - 380154-09-6 (C23H21N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C23H21N3O3S2/c1-4-25-22(27)20(31-23(25)30)13-16-14-26(17-8-6-5-7-9-17)24-21(16)15-10-11-18(28-2)19(12-15)29-3/h5-14H,4H2,1-3H3/b20-13-

InChIKey

UQBHDOAHTKTQGK-MOSHPQCFSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-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]+	452.10973	207.8
[M+Na]+	474.09167	218.8
[M-H]-	450.09517	218.2
[M+NH4]+	469.13627	218.1
[M+K]+	490.06561	210.9
[M+H-H2O]+	434.09971	200.2
[M+HCOO]-	496.10065	218.4
[M+CH3COO]-	510.11630	217.2
[M+Na-2H]-	472.07712	199.8
[M]+	451.10190	213.9
[M]-	451.10300	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.10973

207.8

[M+Na]+

474.09167

218.8

[M-H]-

450.09517

218.2

[M+NH4]+

469.13627

218.1

[M+K]+

490.06561

210.9

[M+H-H2O]+

434.09971

200.2

[M+HCOO]-

496.10065

218.4

[M+CH3COO]-

510.11630

217.2

[M+Na-2H]-

472.07712

199.8

[M]+

451.10190

213.9

[M]-

451.10300

213.9

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

380154-09-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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