PubChemLite - 6998-30-7 (C38H36N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2C=C3C(=O)N4C(C(=C(N=C4S3)C)C(=O)OC(C)C)C5=CC=C(C=C5)SC)C6=CC=CC=C6)OCC=C

InChI

InChI=1S/C38H36N4O4S2/c1-7-19-45-31-18-15-27(20-24(31)4)34-28(22-41(40-34)29-11-9-8-10-12-29)21-32-36(43)42-35(26-13-16-30(47-6)17-14-26)33(37(44)46-23(2)3)25(5)39-38(42)48-32/h7-18,20-23,35H,1,19H2,2-6H3

InChIKey

QILUFVJSEAEPCY-UHFFFAOYSA-N

Compound name

propan-2-yl 7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	677.22508	265.0
[M+Na]+	699.20702	274.7
[M-H]-	675.21052	278.1
[M+NH4]+	694.25162	265.1
[M+K]+	715.18096	265.3
[M+H-H2O]+	659.21506	255.3
[M+HCOO]-	721.21600	272.2
[M+CH3COO]-	735.23165	270.0
[M+Na-2H]-	697.19247	255.2
[M]+	676.21725	276.1
[M]-	676.21835	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.22508

265.0

[M+Na]+

699.20702

274.7

[M-H]-

675.21052

278.1

[M+NH4]+

694.25162

265.1

[M+K]+

715.18096

265.3

[M+H-H2O]+

659.21506

255.3

[M+HCOO]-

721.21600

272.2

[M+CH3COO]-

735.23165

270.0

[M+Na-2H]-

697.19247

255.2

[M]+

676.21725

276.1

[M]-

676.21835

276.1

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

6998-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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