PubChemLite - Nb-212 (C26H22N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)C(=O)O)C)/SC2=O)C

InChI

InChI=1S/C26H22N2O6S/c1-14-5-7-18(10-16(14)3)27-23(29)13-28-24(30)22(35-26(28)33)12-19-8-9-21(34-19)20-11-17(25(31)32)6-4-15(20)2/h4-12H,13H2,1-3H3,(H,27,29)(H,31,32)/b22-12-

InChIKey

TXXAYCBWDDMQLU-UUYOSTAYSA-N

Compound name

3-[5-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic 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]+	491.12712	218.4
[M+Na]+	513.10906	225.6
[M-H]-	489.11256	230.9
[M+NH4]+	508.15366	226.2
[M+K]+	529.08300	221.1
[M+H-H2O]+	473.11710	211.3
[M+HCOO]-	535.11804	232.6
[M+CH3COO]-	549.13369	239.2
[M+Na-2H]-	511.09451	210.1
[M]+	490.11929	223.4
[M]-	490.12039	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.12712

218.4

[M+Na]+

513.10906

225.6

[M-H]-

489.11256

230.9

[M+NH4]+

508.15366

226.2

[M+K]+

529.08300

221.1

[M+H-H2O]+

473.11710

211.3

[M+HCOO]-

535.11804

232.6

[M+CH3COO]-

549.13369

239.2

[M+Na-2H]-

511.09451

210.1

[M]+

490.11929

223.4

[M]-

490.12039

223.4

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

Nb-212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe