PubChemLite - 609794-97-0 (C28H21ClN2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl)/SC2=N1)C5=CC=C(C=C5)C(=O)OC)C(=O)OC

InChI

InChI=1S/C28H21ClN2O6S/c1-15-23(27(34)36-3)24(17-4-6-18(7-5-17)26(33)35-2)31-25(32)22(38-28(31)30-15)14-20-12-13-21(37-20)16-8-10-19(29)11-9-16/h4-14,24H,1-3H3/b22-14-

InChIKey

TTXYQAFFKFBQMO-HMAPJEAMSA-N

Compound name

methyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxycarbonylphenyl)-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]+	549.08818	231.8
[M+Na]+	571.07012	244.0
[M-H]-	547.07362	246.5
[M+NH4]+	566.11472	239.1
[M+K]+	587.04406	239.0
[M+H-H2O]+	531.07816	223.9
[M+HCOO]-	593.07910	243.6
[M+CH3COO]-	607.09475	241.4
[M+Na-2H]-	569.05557	226.0
[M]+	548.08035	245.9
[M]-	548.08145	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.08818

231.8

[M+Na]+

571.07012

244.0

[M-H]-

547.07362

246.5

[M+NH4]+

566.11472

239.1

[M+K]+

587.04406

239.0

[M+H-H2O]+

531.07816

223.9

[M+HCOO]-

593.07910

243.6

[M+CH3COO]-

607.09475

241.4

[M+Na-2H]-

569.05557

226.0

[M]+

548.08035

245.9

[M]-

548.08145

245.9

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

609794-97-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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