PubChemLite - 617697-12-8 (C28H22N2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H22N2O3S2/c1-19-24(27(32)33-18-21-12-6-3-7-13-21)25(22-16-9-17-34-22)30-26(31)23(35-28(30)29-19)15-8-14-20-10-4-2-5-11-20/h2-17,25H,18H2,1H3/b14-8-,23-15-

InChIKey

IPFNDEOBPQUCKS-JNPNZWEESA-N

Compound name

benzyl (2Z)-7-methyl-3-oxo-2-[(Z)-3-phenylprop-2-enylidene]-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]+	499.11446	222.9
[M+Na]+	521.09640	234.4
[M-H]-	497.09990	235.4
[M+NH4]+	516.14100	233.1
[M+K]+	537.07034	225.2
[M+H-H2O]+	481.10444	215.1
[M+HCOO]-	543.10538	236.2
[M+CH3COO]-	557.12103	232.0
[M+Na-2H]-	519.08185	218.5
[M]+	498.10663	230.6
[M]-	498.10773	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.11446

222.9

[M+Na]+

521.09640

234.4

[M-H]-

497.09990

235.4

[M+NH4]+

516.14100

233.1

[M+K]+

537.07034

225.2

[M+H-H2O]+

481.10444

215.1

[M+HCOO]-

543.10538

236.2

[M+CH3COO]-

557.12103

232.0

[M+Na-2H]-

519.08185

218.5

[M]+

498.10663

230.6

[M]-

498.10773

230.6

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

617697-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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