PubChemLite - 624726-71-2 (C27H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)/C(=C\4/C5=CC=CC=C5N(C4=O)C(=O)C)/S2)C

InChI

InChI=1S/C27H23N3O5S/c1-5-35-26(34)20-15(3)28-27-30(22(20)17-12-10-14(2)11-13-17)25(33)23(36-27)21-18-8-6-7-9-19(18)29(16(4)31)24(21)32/h6-13,22H,5H2,1-4H3/b23-21+

InChIKey

LVQFNMYLFBFDRJ-XTQSDGFTSA-N

Compound name

ethyl (2E)-2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	502.14311	222.9
[M+Na]+	524.12505	233.8
[M-H]-	500.12855	232.7
[M+NH4]+	519.16965	232.3
[M+K]+	540.09899	227.5
[M+H-H2O]+	484.13309	215.1
[M+HCOO]-	546.13403	234.5
[M+CH3COO]-	560.14968	231.6
[M+Na-2H]-	522.11050	215.9
[M]+	501.13528	231.4
[M]-	501.13638	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.14311

222.9

[M+Na]+

524.12505

233.8

[M-H]-

500.12855

232.7

[M+NH4]+

519.16965

232.3

[M+K]+

540.09899

227.5

[M+H-H2O]+

484.13309

215.1

[M+HCOO]-

546.13403

234.5

[M+CH3COO]-

560.14968

231.6

[M+Na-2H]-

522.11050

215.9

[M]+

501.13528

231.4

[M]-

501.13638

231.4

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

624726-71-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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