PubChemLite - 618077-98-8 (C24H21N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)C)/SC2=N1)C5=CC=CS5)C(=O)OCCOC

InChI

InChI=1S/C24H21N3O5S2/c1-13-17(23(30)32-11-10-31-3)19(16-9-6-12-33-16)27-22(29)20(34-24(27)25-13)18-14-7-4-5-8-15(14)26(2)21(18)28/h4-9,12,19H,10-11H2,1-3H3/b20-18-

InChIKey

RWHKKTZFZVKBMV-ZZEZOPTASA-N

Compound name

2-methoxyethyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-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]+	496.09953	218.9
[M+Na]+	518.08147	232.0
[M-H]-	494.08497	229.7
[M+NH4]+	513.12607	231.5
[M+K]+	534.05541	226.4
[M+H-H2O]+	478.08951	214.6
[M+HCOO]-	540.09045	230.5
[M+CH3COO]-	554.10610	228.9
[M+Na-2H]-	516.06692	212.5
[M]+	495.09170	231.5
[M]-	495.09280	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09953

218.9

[M+Na]+

518.08147

232.0

[M-H]-

494.08497

229.7

[M+NH4]+

513.12607

231.5

[M+K]+

534.05541

226.4

[M+H-H2O]+

478.08951

214.6

[M+HCOO]-

540.09045

230.5

[M+CH3COO]-

554.10610

228.9

[M+Na-2H]-

516.06692

212.5

[M]+

495.09170

231.5

[M]-

495.09280

231.5

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

618077-98-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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