PubChemLite - 361995-95-1 (C21H22N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)NCC=C

InChI

InChI=1S/C21H22N4O3S2/c1-3-8-22-17-15(19(26)24-9-4-6-13(2)18(24)23-17)11-16-20(27)25(21(29)30-16)12-14-7-5-10-28-14/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3/b16-11-

InChIKey

NFBBLOXAROHAIQ-WJDWOHSUSA-N

Compound name

(5Z)-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-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]+	443.12062	205.5
[M+Na]+	465.10256	215.0
[M-H]-	441.10606	213.1
[M+NH4]+	460.14716	215.5
[M+K]+	481.07650	207.6
[M+H-H2O]+	425.11060	199.3
[M+HCOO]-	487.11154	212.8
[M+CH3COO]-	501.12719	213.8
[M+Na-2H]-	463.08801	198.9
[M]+	442.11279	208.1
[M]-	442.11389	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.12062

205.5

[M+Na]+

465.10256

215.0

[M-H]-

441.10606

213.1

[M+NH4]+

460.14716

215.5

[M+K]+

481.07650

207.6

[M+H-H2O]+

425.11060

199.3

[M+HCOO]-

487.11154

212.8

[M+CH3COO]-

501.12719

213.8

[M+Na-2H]-

463.08801

198.9

[M]+

442.11279

208.1

[M]-

442.11389

208.1

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

361995-95-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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