PubChemLite - 578699-57-7 (C20H18BrF2N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Br)F)F)SC4=C2CCCC4

InChI

InChI=1S/C20H18BrF2N3O2S2/c1-2-26-19(28)16-11-5-3-4-6-14(11)30-18(16)25-20(26)29-9-15(27)24-17-12(21)7-10(22)8-13(17)23/h7-8H,2-6,9H2,1H3,(H,24,27)

InChIKey

VBNZARGIJSGZOR-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-2-[(3-ethyl-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]+	514.00648	191.6
[M+Na]+	535.98842	205.5
[M-H]-	511.99192	197.7
[M+NH4]+	531.03302	204.9
[M+K]+	551.96236	190.2
[M+H-H2O]+	495.99646	190.0
[M+HCOO]-	557.99740	197.5
[M+CH3COO]-	572.01305	202.3
[M+Na-2H]-	533.97387	192.5
[M]+	512.99865	213.7
[M]-	512.99975	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.00648

191.6

[M+Na]+

535.98842

205.5

[M-H]-

511.99192

197.7

[M+NH4]+

531.03302

204.9

[M+K]+

551.96236

190.2

[M+H-H2O]+

495.99646

190.0

[M+HCOO]-

557.99740

197.5

[M+CH3COO]-

572.01305

202.3

[M+Na-2H]-

533.97387

192.5

[M]+

512.99865

213.7

[M]-

512.99975

213.7

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

578699-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe