PubChemLite - Dfv890 (C20H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CN=C(S1)S(=CC(=O)NC2=C3CCCC3=CC4=C2CCC4)(=O)N)O

InChI

InChI=1S/C20H25N3O3S2/c1-20(2,25)16-10-22-19(27-16)28(21,26)11-17(24)23-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-11,25H,3-8H2,1-2H3,(H2,21,26)(H,23,24)

InChIKey

YWPGNFRBLUSVFW-UHFFFAOYSA-N

Compound name

2-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-lambda6-sulfanylidene]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

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]+	420.14101	200.2
[M+Na]+	442.12295	206.6
[M-H]-	418.12645	205.7
[M+NH4]+	437.16755	216.2
[M+K]+	458.09689	201.9
[M+H-H2O]+	402.13099	197.6
[M+HCOO]-	464.13193	207.7
[M+CH3COO]-	478.14758	221.4
[M+Na-2H]-	440.10840	199.8
[M]+	419.13318	201.9
[M]-	419.13428	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.14101

200.2

[M+Na]+

442.12295

206.6

[M-H]-

418.12645

205.7

[M+NH4]+

437.16755

216.2

[M+K]+

458.09689

201.9

[M+H-H2O]+

402.13099

197.6

[M+HCOO]-

464.13193

207.7

[M+CH3COO]-

478.14758

221.4

[M+Na-2H]-

440.10840

199.8

[M]+

419.13318

201.9

[M]-

419.13428

201.9

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

Dfv890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe