351516-96-6 (C26H27N3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H27N3O3S2/c1-6-32-25(31)22-16(2)27-26-29(23(22)18-9-13-20(33-5)14-10-18)24(30)21(34-26)15-17-7-11-19(12-8-17)28(3)4/h7-15,23H,6H2,1-5H3/b21-15+

InChIKey

UJYHZMNWTKFCRW-RCCKNPSSSA-N

Compound name

ethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-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]+	494.156656	218.6
[M+Na]+	516.138598	228.1
[M-H]-	492.142104	228.3
[M+NH4]+	511.183203	227.7
[M+K]+	532.112538	220.7
[M+H-H2O]+	476.146640	209.7
[M+HCOO]-	538.147581	229.3
[M+CH3COO]-	552.163231	243.3
[M+Na-2H]-	514.124046	214.6
[M]+	493.14883142	227.7
[M]-	493.14992858	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.156656

218.6

[M+Na]+

516.138598

228.1

[M-H]-

492.142104

228.3

[M+NH4]+

511.183203

227.7

[M+K]+

532.112538

220.7

[M+H-H2O]+

476.146640

209.7

[M+HCOO]-

538.147581

229.3

[M+CH3COO]-

552.163231

243.3

[M+Na-2H]-

514.124046

214.6

[M]+

493.14883142

227.7

[M]-

493.14992858

227.7

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

351516-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe