PubChemLite - 357433-88-6 (C28H30N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30N2O4S/c1-7-34-26(32)23-17(2)29-27-30(24(23)19-10-14-21(33-6)15-11-19)25(31)22(35-27)16-18-8-12-20(13-9-18)28(3,4)5/h8-16,24H,7H2,1-6H3/b22-16+

InChIKey

GIPSNNUWHXHCJK-CJLVFECKSA-N

Compound name

ethyl (2E)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methoxyphenyl)-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]+	491.19991	223.7
[M+Na]+	513.18185	233.1
[M-H]-	489.18535	232.8
[M+NH4]+	508.22645	232.3
[M+K]+	529.15579	226.7
[M+H-H2O]+	473.18989	214.3
[M+HCOO]-	535.19083	236.1
[M+CH3COO]-	549.20648	239.5
[M+Na-2H]-	511.16730	220.3
[M]+	490.19208	232.7
[M]-	490.19318	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19991

223.7

[M+Na]+

513.18185

233.1

[M-H]-

489.18535

232.8

[M+NH4]+

508.22645

232.3

[M+K]+

529.15579

226.7

[M+H-H2O]+

473.18989

214.3

[M+HCOO]-

535.19083

236.1

[M+CH3COO]-

549.20648

239.5

[M+Na-2H]-

511.16730

220.3

[M]+

490.19208

232.7

[M]-

490.19318

232.7

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

357433-88-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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