PubChemLite - 617696-98-7 (C30H21ClN2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(O3)C4=CC=CC=C4Cl)/SC2=N1)C5=CC=CS5)C(=O)OCC6=CC=CC=C6

InChI

InChI=1S/C30H21ClN2O4S2/c1-18-26(29(35)36-17-19-8-3-2-4-9-19)27(24-12-7-15-38-24)33-28(34)25(39-30(33)32-18)16-20-13-14-23(37-20)21-10-5-6-11-22(21)31/h2-16,27H,17H2,1H3/b25-16+

InChIKey

DNWZRMIAFCILSX-PCLIKHOPSA-N

Compound name

benzyl (2E)-2-[[5-(2-chlorophenyl)furan-2-yl]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]+	573.07038	239.1
[M+Na]+	595.05232	252.8
[M-H]-	571.05582	257.1
[M+NH4]+	590.09692	248.2
[M+K]+	611.02626	246.3
[M+H-H2O]+	555.06036	233.9
[M+HCOO]-	617.06130	249.1
[M+CH3COO]-	631.07695	248.8
[M+Na-2H]-	593.03777	231.7
[M]+	572.06255	252.0
[M]-	572.06365	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.07038

239.1

[M+Na]+

595.05232

252.8

[M-H]-

571.05582

257.1

[M+NH4]+

590.09692

248.2

[M+K]+

611.02626

246.3

[M+H-H2O]+

555.06036

233.9

[M+HCOO]-

617.06130

249.1

[M+CH3COO]-

631.07695

248.8

[M+Na-2H]-

593.03777

231.7

[M]+

572.06255

252.0

[M]-

572.06365

252.0

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

617696-98-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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