PubChemLite - 609795-47-3 (C24H18ClFN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=C(C=CC=C3Cl)F)/SC2=N1)C4=CC=C(C=C4)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H18ClFN2O5S/c1-12-19(23(31)33-3)20(13-7-9-14(10-8-13)22(30)32-2)28-21(29)18(34-24(28)27-12)11-15-16(25)5-4-6-17(15)26/h4-11,20H,1-3H3/b18-11+

InChIKey

FZZSREYQDOPWJP-WOJGMQOQSA-N

Compound name

methyl (2E)-2-[(2-chloro-6-fluorophenyl)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]+	501.06818	214.7
[M+Na]+	523.05012	226.7
[M-H]-	499.05362	223.3
[M+NH4]+	518.09472	223.6
[M+K]+	539.02406	219.6
[M+H-H2O]+	483.05816	205.4
[M+HCOO]-	545.05910	223.8
[M+CH3COO]-	559.07475	237.2
[M+Na-2H]-	521.03557	209.9
[M]+	500.06035	224.9
[M]-	500.06145	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.06818

214.7

[M+Na]+

523.05012

226.7

[M-H]-

499.05362

223.3

[M+NH4]+

518.09472

223.6

[M+K]+

539.02406

219.6

[M+H-H2O]+

483.05816

205.4

[M+HCOO]-

545.05910

223.8

[M+CH3COO]-

559.07475

237.2

[M+Na-2H]-

521.03557

209.9

[M]+

500.06035

224.9

[M]-

500.06145

224.9

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

609795-47-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe