PubChemLite - Nb-210 (C21H13ClN2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C21H13ClN2O4S2/c22-16-5-3-13(8-15(16)20(26)27)17-6-4-14(28-17)9-18-19(25)24(21(29)30-18)11-12-2-1-7-23-10-12/h1-10H,11H2,(H,26,27)/b18-9-

InChIKey

ULYKMUAVDIFCPY-NVMNQCDNSA-N

Compound name

2-chloro-5-[5-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic 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]+	457.00780	206.1
[M+Na]+	478.98974	216.9
[M-H]-	454.99324	217.3
[M+NH4]+	474.03434	215.9
[M+K]+	494.96368	209.6
[M+H-H2O]+	438.99778	200.6
[M+HCOO]-	500.99872	211.3
[M+CH3COO]-	515.01437	215.5
[M+Na-2H]-	476.97519	198.9
[M]+	455.99997	211.6
[M]-	456.00107	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.00780

206.1

[M+Na]+

478.98974

216.9

[M-H]-

454.99324

217.3

[M+NH4]+

474.03434

215.9

[M+K]+

494.96368

209.6

[M+H-H2O]+

438.99778

200.6

[M+HCOO]-

500.99872

211.3

[M+CH3COO]-

515.01437

215.5

[M+Na-2H]-

476.97519

198.9

[M]+

455.99997

211.6

[M]-

456.00107

211.6

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

Nb-210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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