PubChemLite - 361996-80-7 (C21H25N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCOC)N4CCN(CC4)C

InChI

InChI=1S/C21H25N5O3S2/c1-14-5-4-6-25-17(14)22-18(24-9-7-23(2)8-10-24)15(19(25)27)13-16-20(28)26(11-12-29-3)21(30)31-16/h4-6,13H,7-12H2,1-3H3/b16-13-

InChIKey

SJHWXHPOBCDURK-SSZFMOIBSA-N

Compound name

(5Z)-3-(2-methoxyethyl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	460.14718	209.4
[M+Na]+	482.12912	218.8
[M-H]-	458.13262	213.0
[M+NH4]+	477.17372	215.5
[M+K]+	498.10306	210.0
[M+H-H2O]+	442.13716	200.9
[M+HCOO]-	504.13810	211.2
[M+CH3COO]-	518.15375	215.8
[M+Na-2H]-	480.11457	202.4
[M]+	459.13935	211.4
[M]-	459.14045	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.14718

209.4

[M+Na]+

482.12912

218.8

[M-H]-

458.13262

213.0

[M+NH4]+

477.17372

215.5

[M+K]+

498.10306

210.0

[M+H-H2O]+

442.13716

200.9

[M+HCOO]-

504.13810

211.2

[M+CH3COO]-

518.15375

215.8

[M+Na-2H]-

480.11457

202.4

[M]+

459.13935

211.4

[M]-

459.14045

211.4

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

361996-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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