PubChemLite - 2-chloro-3-{(z)-[3-(2-furylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C18H12ClN3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)Cl

InChI

InChI=1S/C18H12ClN3O3S2/c1-10-4-2-6-21-15(10)20-14(19)12(16(21)23)8-13-17(24)22(18(26)27-13)9-11-5-3-7-25-11/h2-8H,9H2,1H3/b13-8-

InChIKey

CVUPONFTHMHUSK-JYRVWZFOSA-N

Compound name

(5Z)-5-[(2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	418.00813	196.7
[M+Na]+	439.99007	211.9
[M-H]-	415.99357	206.5
[M+NH4]+	435.03467	209.4
[M+K]+	455.96401	204.3
[M+H-H2O]+	399.99811	191.5
[M+HCOO]-	461.99905	203.5
[M+CH3COO]-	476.01470	207.9
[M+Na-2H]-	437.97552	191.8
[M]+	417.00030	205.5
[M]-	417.00140	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.00813

196.7

[M+Na]+

439.99007

211.9

[M-H]-

415.99357

206.5

[M+NH4]+

435.03467

209.4

[M+K]+

455.96401

204.3

[M+H-H2O]+

399.99811

191.5

[M+HCOO]-

461.99905

203.5

[M+CH3COO]-

476.01470

207.9

[M+Na-2H]-

437.97552

191.8

[M]+

417.00030

205.5

[M]-

417.00140

205.5

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

2-chloro-3-{(z)-[3-(2-furylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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