PubChemLite - 331454-82-1 (C22H20N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CO3)/SC2=N1)C4=CC(=C(C=C4)OC)OC)C(=O)OC

InChI

InChI=1S/C22H20N2O6S/c1-12-18(21(26)29-4)19(13-7-8-15(27-2)16(10-13)28-3)24-20(25)17(31-22(24)23-12)11-14-6-5-9-30-14/h5-11,19H,1-4H3/b17-11+

InChIKey

IXRYBXCSVHORIN-GZTJUZNOSA-N

Compound name

methyl (2E)-5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-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]+	441.11150	203.6
[M+Na]+	463.09344	216.2
[M-H]-	439.09694	215.3
[M+NH4]+	458.13804	215.0
[M+K]+	479.06738	212.9
[M+H-H2O]+	423.10148	196.5
[M+HCOO]-	485.10242	221.7
[M+CH3COO]-	499.11807	226.6
[M+Na-2H]-	461.07889	200.7
[M]+	440.10367	217.1
[M]-	440.10477	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11150

203.6

[M+Na]+

463.09344

216.2

[M-H]-

439.09694

215.3

[M+NH4]+

458.13804

215.0

[M+K]+

479.06738

212.9

[M+H-H2O]+

423.10148

196.5

[M+HCOO]-

485.10242

221.7

[M+CH3COO]-

499.11807

226.6

[M+Na-2H]-

461.07889

200.7

[M]+

440.10367

217.1

[M]-

440.10477

217.1

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

331454-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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