609795-89-3 (C26H23N3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)C)/S2)C

InChI

InChI=1S/C26H23N3O4S2/c1-5-33-25(32)19-14(2)27-26-29(21(19)15-10-12-16(34-4)13-11-15)24(31)22(35-26)20-17-8-6-7-9-18(17)28(3)23(20)30/h6-13,21H,5H2,1-4H3/b22-20-

InChIKey

BOVMUGCBJFVQCO-XDOYNYLZSA-N

Compound name

ethyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-5-(4-methylsulfanylphenyl)-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]+	506.120276	222.2
[M+Na]+	528.102218	234.4
[M-H]-	504.105724	231.5
[M+NH4]+	523.146823	232.4
[M+K]+	544.076158	226.8
[M+H-H2O]+	488.110260	216.0
[M+HCOO]-	550.111201	230.3
[M+CH3COO]-	564.126851	230.9
[M+Na-2H]-	526.087666	216.0
[M]+	505.11245142	231.8
[M]-	505.11354858	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.120276

222.2

[M+Na]+

528.102218

234.4

[M-H]-

504.105724

231.5

[M+NH4]+

523.146823

232.4

[M+K]+

544.076158

226.8

[M+H-H2O]+

488.110260

216.0

[M+HCOO]-

550.111201

230.3

[M+CH3COO]-

564.126851

230.9

[M+Na-2H]-

526.087666

216.0

[M]+

505.11245142

231.8

[M]-

505.11354858

231.8

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

609795-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe