PubChemLite - 611194-34-4 (C27H21ClN2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(O3)C4=CC=CC=C4Cl)/SC2=N1)C5=CC=C(C=C5)SC)C(=O)OC

InChI

InChI=1S/C27H21ClN2O4S2/c1-15-23(26(32)33-2)24(16-8-11-18(35-3)12-9-16)30-25(31)22(36-27(30)29-15)14-17-10-13-21(34-17)19-6-4-5-7-20(19)28/h4-14,24H,1-3H3/b22-14+

InChIKey

NSZWUBZQYHCSBQ-HYARGMPZSA-N

Compound name

methyl (2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-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]+	537.07038	229.2
[M+Na]+	559.05232	243.2
[M-H]-	535.05582	243.6
[M+NH4]+	554.09692	238.2
[M+K]+	575.02626	236.0
[M+H-H2O]+	519.06036	222.9
[M+HCOO]-	581.06130	237.4
[M+CH3COO]-	595.07695	239.0
[M+Na-2H]-	557.03777	223.5
[M]+	536.06255	242.6
[M]-	536.06365	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.07038

229.2

[M+Na]+

559.05232

243.2

[M-H]-

535.05582

243.6

[M+NH4]+

554.09692

238.2

[M+K]+

575.02626

236.0

[M+H-H2O]+

519.06036

222.9

[M+HCOO]-

581.06130

237.4

[M+CH3COO]-

595.07695

239.0

[M+Na-2H]-

557.03777

223.5

[M]+

536.06255

242.6

[M]-

536.06365

242.6

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

611194-34-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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