PubChemLite - Schembl14129908 (C21H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=CC(=C1)Cl)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4

InChI

InChI=1S/C21H20ClN3O4S/c1-12(2)29-16-9-14(22)4-3-13(16)10-25-7-6-24-11-15(20-23-5-8-30-20)18(26)19(27)17(24)21(25)28/h3-5,8-9,11-12,27H,6-7,10H2,1-2H3

InChIKey

JVVZMJVFXQRHEH-UHFFFAOYSA-N

Compound name

2-[(4-chloro-2-propan-2-yloxyphenyl)methyl]-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

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]+	446.09358	202.3
[M+Na]+	468.07552	212.4
[M-H]-	444.07902	208.7
[M+NH4]+	463.12012	211.3
[M+K]+	484.04946	205.5
[M+H-H2O]+	428.08356	193.8
[M+HCOO]-	490.08450	208.5
[M+CH3COO]-	504.10015	210.9
[M+Na-2H]-	466.06097	198.7
[M]+	445.08575	208.7
[M]-	445.08685	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.09358

202.3

[M+Na]+

468.07552

212.4

[M-H]-

444.07902

208.7

[M+NH4]+

463.12012

211.3

[M+K]+

484.04946

205.5

[M+H-H2O]+

428.08356

193.8

[M+HCOO]-

490.08450

208.5

[M+CH3COO]-

504.10015

210.9

[M+Na-2H]-

466.06097

198.7

[M]+

445.08575

208.7

[M]-

445.08685

208.7

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

Schembl14129908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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