313966-49-3 (C23H20N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC(=O)C)C(=O)/C(=C\C4=CC=CO4)/S2)C

InChI

InChI=1S/C23H20N2O6S/c1-4-29-22(28)19-13(2)24-23-25(21(27)18(32-23)12-17-6-5-11-30-17)20(19)15-7-9-16(10-8-15)31-14(3)26/h5-12,20H,4H2,1-3H3/b18-12+

InChIKey

HADNMBSQWBYIQB-LDADJPATSA-N

Compound name

ethyl (2E)-5-(4-acetyloxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-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]+	453.111496	207.4
[M+Na]+	475.093438	218.7
[M-H]-	451.096944	218.8
[M+NH4]+	470.138043	217.9
[M+K]+	491.067378	215.3
[M+H-H2O]+	435.101480	200.2
[M+HCOO]-	497.102421	224.5
[M+CH3COO]-	511.118071	227.8
[M+Na-2H]-	473.078886	203.8
[M]+	452.10367142	219.5
[M]-	452.10476858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.111496

207.4

[M+Na]+

475.093438

218.7

[M-H]-

451.096944

218.8

[M+NH4]+

470.138043

217.9

[M+K]+

491.067378

215.3

[M+H-H2O]+

435.101480

200.2

[M+HCOO]-

497.102421

224.5

[M+CH3COO]-

511.118071

227.8

[M+Na-2H]-

473.078886

203.8

[M]+

452.10367142

219.5

[M]-

452.10476858

219.5

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

313966-49-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe