PubChemLite - 609795-95-1 (C27H25N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OCC)C5=CC=C(C=C5)SC)/C1=O

InChI

InChI=1S/C27H25N3O4S2/c1-5-29-19-10-8-7-9-18(19)21(24(29)31)23-25(32)30-22(16-11-13-17(35-4)14-12-16)20(26(33)34-6-2)15(3)28-27(30)36-23/h7-14,22H,5-6H2,1-4H3/b23-21-

InChIKey

XHHDIVPMSCJDPV-LNVKXUELSA-N

Compound name

ethyl (2Z)-2-(1-ethyl-2-oxoindol-3-ylidene)-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]+	520.13594	226.2
[M+Na]+	542.11788	237.9
[M-H]-	518.12138	235.3
[M+NH4]+	537.16248	235.8
[M+K]+	558.09182	230.1
[M+H-H2O]+	502.12592	219.7
[M+HCOO]-	564.12686	233.9
[M+CH3COO]-	578.14251	234.4
[M+Na-2H]-	540.10333	219.5
[M]+	519.12811	236.0
[M]-	519.12921	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.13594

226.2

[M+Na]+

542.11788

237.9

[M-H]-

518.12138

235.3

[M+NH4]+

537.16248

235.8

[M+K]+

558.09182

230.1

[M+H-H2O]+

502.12592

219.7

[M+HCOO]-

564.12686

233.9

[M+CH3COO]-

578.14251

234.4

[M+Na-2H]-

540.10333

219.5

[M]+

519.12811

236.0

[M]-

519.12921

236.0

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

609795-95-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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