PubChemLite - 617697-06-0 (C26H18ClFN2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=C(C=CC=C3Cl)F)/SC2=N1)C4=CC=CS4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C26H18ClFN2O3S2/c1-15-22(25(32)33-14-16-7-3-2-4-8-16)23(20-11-6-12-34-20)30-24(31)21(35-26(30)29-15)13-17-18(27)9-5-10-19(17)28/h2-13,23H,14H2,1H3/b21-13+

InChIKey

ZNXVBGOGDDKNRU-FYJGNVAPSA-N

Compound name

benzyl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]+	525.05043	223.5
[M+Na]+	547.03237	237.5
[M-H]-	523.03587	235.7
[M+NH4]+	542.07697	234.0
[M+K]+	563.00631	228.0
[M+H-H2O]+	507.04041	215.9
[M+HCOO]-	569.04135	231.6
[M+CH3COO]-	583.05700	233.0
[M+Na-2H]-	545.01782	218.0
[M]+	524.04260	233.8
[M]-	524.04370	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.05043

223.5

[M+Na]+

547.03237

237.5

[M-H]-

523.03587

235.7

[M+NH4]+

542.07697

234.0

[M+K]+

563.00631

228.0

[M+H-H2O]+

507.04041

215.9

[M+HCOO]-

569.04135

231.6

[M+CH3COO]-

583.05700

233.0

[M+Na-2H]-

545.01782

218.0

[M]+

524.04260

233.8

[M]-

524.04370

233.8

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

617697-06-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe