PubChemLite - 609795-01-9 (C28H22N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/C3=CC=CC4=CC=CC=C43)/SC2=N1)C5=CC=C(C=C5)C(=O)OC)C(=O)OC

InChI

InChI=1S/C28H22N2O5S/c1-16-23(27(33)35-3)24(18-11-13-19(14-12-18)26(32)34-2)30-25(31)22(36-28(30)29-16)15-20-9-6-8-17-7-4-5-10-21(17)20/h4-15,24H,1-3H3/b22-15-

InChIKey

NQGDJFZCBOBKLK-JCMHNJIXSA-N

Compound name

methyl (2Z)-5-(4-methoxycarbonylphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-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]+	499.13222	221.9
[M+Na]+	521.11416	232.4
[M-H]-	497.11766	232.1
[M+NH4]+	516.15876	230.2
[M+K]+	537.08810	225.9
[M+H-H2O]+	481.12220	211.7
[M+HCOO]-	543.12314	235.9
[M+CH3COO]-	557.13879	230.6
[M+Na-2H]-	519.09961	220.3
[M]+	498.12439	231.2
[M]-	498.12549	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.13222

221.9

[M+Na]+

521.11416

232.4

[M-H]-

497.11766

232.1

[M+NH4]+

516.15876

230.2

[M+K]+

537.08810

225.9

[M+H-H2O]+

481.12220

211.7

[M+HCOO]-

543.12314

235.9

[M+CH3COO]-

557.13879

230.6

[M+Na-2H]-

519.09961

220.3

[M]+

498.12439

231.2

[M]-

498.12549

231.2

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

609795-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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