PubChemLite - 324568-33-4 (C27H22N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)/C(=C\C4=CC=CC5=CC=CC=C54)/S2)C

InChI

InChI=1S/C27H22N2O3S/c1-3-32-26(31)23-17(2)28-27-29(24(23)19-11-5-4-6-12-19)25(30)22(33-27)16-20-14-9-13-18-10-7-8-15-21(18)20/h4-16,24H,3H2,1-2H3/b22-16+

InChIKey

XQYLJHPJADGVAV-CJLVFECKSA-N

Compound name

ethyl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-phenyl-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]+	455.14238	212.4
[M+Na]+	477.12432	223.7
[M-H]-	453.12782	222.5
[M+NH4]+	472.16892	222.9
[M+K]+	493.09826	215.4
[M+H-H2O]+	437.13236	202.2
[M+HCOO]-	499.13330	227.6
[M+CH3COO]-	513.14895	221.9
[M+Na-2H]-	475.10977	212.2
[M]+	454.13455	219.7
[M]-	454.13565	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.14238

212.4

[M+Na]+

477.12432

223.7

[M-H]-

453.12782

222.5

[M+NH4]+

472.16892

222.9

[M+K]+

493.09826

215.4

[M+H-H2O]+

437.13236

202.2

[M+HCOO]-

499.13330

227.6

[M+CH3COO]-

513.14895

221.9

[M+Na-2H]-

475.10977

212.2

[M]+

454.13455

219.7

[M]-

454.13565

219.7

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

324568-33-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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