PubChemLite - 324071-86-5 (C25H22N2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)/C(=C\C4=CC5=C(C=C4)OCO5)/S2)C

InChI

InChI=1S/C25H22N2O5S/c1-4-30-24(29)21-15(3)26-25-27(22(21)17-8-5-14(2)6-9-17)23(28)20(33-25)12-16-7-10-18-19(11-16)32-13-31-18/h5-12,22H,4,13H2,1-3H3/b20-12+

InChIKey

WBLHYEJBDQXYTL-UDWIEESQSA-N

Compound name

ethyl (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-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]+	463.13222	211.8
[M+Na]+	485.11416	223.1
[M-H]-	461.11766	224.0
[M+NH4]+	480.15876	221.7
[M+K]+	501.08810	219.6
[M+H-H2O]+	445.12220	205.0
[M+HCOO]-	507.12314	225.0
[M+CH3COO]-	521.13879	222.1
[M+Na-2H]-	483.09961	208.3
[M]+	462.12439	221.5
[M]-	462.12549	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.13222

211.8

[M+Na]+

485.11416

223.1

[M-H]-

461.11766

224.0

[M+NH4]+

480.15876

221.7

[M+K]+

501.08810

219.6

[M+H-H2O]+

445.12220

205.0

[M+HCOO]-

507.12314

225.0

[M+CH3COO]-

521.13879

222.1

[M+Na-2H]-

483.09961

208.3

[M]+

462.12439

221.5

[M]-

462.12549

221.5

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

324071-86-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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