PubChemLite - 624726-64-3 (C29H23ClN2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Cl)C(=O)/C(=C\C4=CC(=CC=C4)OC5=CC=CC=C5)/S2)C

InChI

InChI=1S/C29H23ClN2O4S/c1-3-35-28(34)25-18(2)31-29-32(26(25)20-12-14-21(30)15-13-20)27(33)24(37-29)17-19-8-7-11-23(16-19)36-22-9-5-4-6-10-22/h4-17,26H,3H2,1-2H3/b24-17+

InChIKey

YFAFHEDSLBEDJF-JJIBRWJFSA-N

Compound name

ethyl (2E)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-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]+	531.11398	229.0
[M+Na]+	553.09592	239.5
[M-H]-	529.09942	241.0
[M+NH4]+	548.14052	236.0
[M+K]+	569.06986	231.1
[M+H-H2O]+	513.10396	218.2
[M+HCOO]-	575.10490	239.3
[M+CH3COO]-	589.12055	237.2
[M+Na-2H]-	551.08137	225.5
[M]+	530.10615	238.3
[M]-	530.10725	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.11398

229.0

[M+Na]+

553.09592

239.5

[M-H]-

529.09942

241.0

[M+NH4]+

548.14052

236.0

[M+K]+

569.06986

231.1

[M+H-H2O]+

513.10396

218.2

[M+HCOO]-

575.10490

239.3

[M+CH3COO]-

589.12055

237.2

[M+Na-2H]-

551.08137

225.5

[M]+

530.10615

238.3

[M]-

530.10725

238.3

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

624726-64-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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