PubChemLite - 618076-83-8 (C22H18N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)C)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H18N4O4S2/c1-12-4-3-7-26-19(12)24-18(23-10-13-5-6-15-16(8-13)30-11-29-15)14(20(26)27)9-17-21(28)25(2)22(31)32-17/h3-9,23H,10-11H2,1-2H3/b17-9-

InChIKey

GZDRTZOTZCYWRH-MFOYZWKCSA-N

Compound name

(5Z)-5-[[2-(1,3-benzodioxol-5-ylmethylamino)-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]+	467.08421	209.3
[M+Na]+	489.06615	221.3
[M-H]-	465.06965	219.3
[M+NH4]+	484.11075	218.2
[M+K]+	505.04009	215.6
[M+H-H2O]+	449.07419	203.9
[M+HCOO]-	511.07513	217.0
[M+CH3COO]-	525.09078	218.5
[M+Na-2H]-	487.05160	205.9
[M]+	466.07638	215.6
[M]-	466.07748	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.08421

209.3

[M+Na]+

489.06615

221.3

[M-H]-

465.06965

219.3

[M+NH4]+

484.11075

218.2

[M+K]+

505.04009

215.6

[M+H-H2O]+

449.07419

203.9

[M+HCOO]-

511.07513

217.0

[M+CH3COO]-

525.09078

218.5

[M+Na-2H]-

487.05160

205.9

[M]+

466.07638

215.6

[M]-

466.07748

215.6

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

618076-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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