PubChemLite - 618077-89-7 (C25H23N3O5S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OCCOC)C5=CC=CS5)/C1=O

InChI

InChI=1S/C25H23N3O5S2/c1-4-27-16-9-6-5-8-15(16)19(22(27)29)21-23(30)28-20(17-10-7-13-34-17)18(14(2)26-25(28)35-21)24(31)33-12-11-32-3/h5-10,13,20H,4,11-12H2,1-3H3/b21-19-

InChIKey

UZARNLRTVKGZNJ-VZCXRCSSSA-N

Compound name

2-methoxyethyl (2Z)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-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]+	510.11518	222.8
[M+Na]+	532.09712	235.5
[M-H]-	508.10062	233.5
[M+NH4]+	527.14172	234.9
[M+K]+	548.07106	229.7
[M+H-H2O]+	492.10516	218.4
[M+HCOO]-	554.10610	234.1
[M+CH3COO]-	568.12175	232.4
[M+Na-2H]-	530.08257	216.0
[M]+	509.10735	235.7
[M]-	509.10845	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.11518

222.8

[M+Na]+

532.09712

235.5

[M-H]-

508.10062

233.5

[M+NH4]+

527.14172

234.9

[M+K]+

548.07106

229.7

[M+H-H2O]+

492.10516

218.4

[M+HCOO]-

554.10610

234.1

[M+CH3COO]-

568.12175

232.4

[M+Na-2H]-

530.08257

216.0

[M]+

509.10735

235.7

[M]-

509.10845

235.7

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

618077-89-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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