PubChemLite - 2-[(2-methoxyethyl)amino]-9-methyl-3-[(z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C17H18N4O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18N4O3S2/c1-10-5-4-7-21-14(10)19-13(18-6-8-24-3)11(15(21)22)9-12-16(23)20(2)17(25)26-12/h4-5,7,9,18H,6,8H2,1-3H3/b12-9-

InChIKey

ZTNOZHGDRHWEIF-XFXZXTDPSA-N

Compound name

(5Z)-5-[[2-(2-methoxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-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]+	391.08931	188.9
[M+Na]+	413.07125	199.7
[M-H]-	389.07475	192.9
[M+NH4]+	408.11585	200.6
[M+K]+	429.04519	191.8
[M+H-H2O]+	373.07929	181.8
[M+HCOO]-	435.08023	197.9
[M+CH3COO]-	449.09588	221.0
[M+Na-2H]-	411.05670	186.0
[M]+	390.08148	194.1
[M]-	390.08258	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.08931

188.9

[M+Na]+

413.07125

199.7

[M-H]-

389.07475

192.9

[M+NH4]+

408.11585

200.6

[M+K]+

429.04519

191.8

[M+H-H2O]+

373.07929

181.8

[M+HCOO]-

435.08023

197.9

[M+CH3COO]-

449.09588

221.0

[M+Na-2H]-

411.05670

186.0

[M]+

390.08148

194.1

[M]-

390.08258

194.1

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

2-[(2-methoxyethyl)amino]-9-methyl-3-[(z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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