PubChemLite - 312937-33-0 (C27H23ClN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C\C4=C(C=C(C=C4)OC(=O)C)OC(=O)C)/S2)C

InChI

InChI=1S/C27H23ClN2O7S/c1-5-35-26(34)23-14(2)29-27-30(24(23)19-8-6-7-9-20(19)28)25(33)22(38-27)12-17-10-11-18(36-15(3)31)13-21(17)37-16(4)32/h6-13,24H,5H2,1-4H3/b22-12+

InChIKey

BMIUADKJSQJMQB-WSDLNYQXSA-N

Compound name

ethyl (2E)-5-(2-chlorophenyl)-2-[(2,4-diacetyloxyphenyl)methylidene]-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]+	555.09871	227.6
[M+Na]+	577.08065	237.1
[M-H]-	553.08415	237.2
[M+NH4]+	572.12525	233.9
[M+K]+	593.05459	232.0
[M+H-H2O]+	537.08869	219.0
[M+HCOO]-	599.08963	236.3
[M+CH3COO]-	613.10528	247.2
[M+Na-2H]-	575.06610	222.1
[M]+	554.09088	241.1
[M]-	554.09198	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.09871

227.6

[M+Na]+

577.08065

237.1

[M-H]-

553.08415

237.2

[M+NH4]+

572.12525

233.9

[M+K]+

593.05459

232.0

[M+H-H2O]+

537.08869

219.0

[M+HCOO]-

599.08963

236.3

[M+CH3COO]-

613.10528

247.2

[M+Na-2H]-

575.06610

222.1

[M]+

554.09088

241.1

[M]-

554.09198

241.1

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

312937-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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