PubChemLite - 476484-95-4 (C25H20BrF2N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=C(C=C4Br)F)F)SC5=C3CCCC5

InChI

InChI=1S/C25H20BrF2N3O3S2/c1-34-15-8-6-14(7-9-15)31-24(33)21-16-4-2-3-5-19(16)36-23(21)30-25(31)35-12-20(32)29-22-17(26)10-13(27)11-18(22)28/h6-11H,2-5,12H2,1H3,(H,29,32)

InChIKey

HGUGCGAFNPLXGW-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]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]+	592.01705	211.8
[M+Na]+	613.99899	224.6
[M-H]-	590.00249	220.4
[M+NH4]+	609.04359	221.5
[M+K]+	629.97293	209.9
[M+H-H2O]+	574.00703	209.2
[M+HCOO]-	636.00797	217.6
[M+CH3COO]-	650.02362	221.1
[M+Na-2H]-	611.98444	212.4
[M]+	591.00922	234.5
[M]-	591.01032	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.01705

211.8

[M+Na]+

613.99899

224.6

[M-H]-

590.00249

220.4

[M+NH4]+

609.04359

221.5

[M+K]+

629.97293

209.9

[M+H-H2O]+

574.00703

209.2

[M+HCOO]-

636.00797

217.6

[M+CH3COO]-

650.02362

221.1

[M+Na-2H]-

611.98444

212.4

[M]+

591.00922

234.5

[M]-

591.01032

234.5

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

476484-95-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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