PubChemLite - 442867-67-6 (C18H20N4O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H20N4O3S2/c1-10(2)22-17(25)13(27-18(22)26)9-12-14(19-6-8-23)20-15-11(3)5-4-7-21(15)16(12)24/h4-5,7,9-10,19,23H,6,8H2,1-3H3/b13-9-

InChIKey

HZIBSZIEMLQZAE-LCYFTJDESA-N

Compound name

(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-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]+	405.10498	192.3
[M+Na]+	427.08692	201.7
[M-H]-	403.09042	194.8
[M+NH4]+	422.13152	202.6
[M+K]+	443.06086	193.5
[M+H-H2O]+	387.09496	185.6
[M+HCOO]-	449.09590	198.4
[M+CH3COO]-	463.11155	222.6
[M+Na-2H]-	425.07237	188.0
[M]+	404.09715	195.6
[M]-	404.09825	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.10498

192.3

[M+Na]+

427.08692

201.7

[M-H]-

403.09042

194.8

[M+NH4]+

422.13152

202.6

[M+K]+

443.06086

193.5

[M+H-H2O]+

387.09496

185.6

[M+HCOO]-

449.09590

198.4

[M+CH3COO]-

463.11155

222.6

[M+Na-2H]-

425.07237

188.0

[M]+

404.09715

195.6

[M]-

404.09825

195.6

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

442867-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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