PubChemLite - 618880-52-7 (C24H18BrF2N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C24H18BrF2N3O2S2/c25-13-5-8-15(9-6-13)30-23(32)21-16-3-1-2-4-19(16)34-22(21)29-24(30)33-12-20(31)28-18-10-7-14(26)11-17(18)27/h5-11H,1-4,12H2,(H,28,31)

InChIKey

OEGCSWKGJNVQIH-UHFFFAOYSA-N

Compound name

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4-difluorophenyl)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]+	562.00648	204.6
[M+Na]+	583.98842	217.8
[M-H]-	559.99192	213.3
[M+NH4]+	579.03302	215.5
[M+K]+	599.96236	202.5
[M+H-H2O]+	543.99646	202.3
[M+HCOO]-	605.99740	210.8
[M+CH3COO]-	620.01305	214.4
[M+Na-2H]-	581.97387	205.9
[M]+	560.99865	225.6
[M]-	560.99975	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.00648

204.6

[M+Na]+

583.98842

217.8

[M-H]-

559.99192

213.3

[M+NH4]+

579.03302

215.5

[M+K]+

599.96236

202.5

[M+H-H2O]+

543.99646

202.3

[M+HCOO]-

605.99740

210.8

[M+CH3COO]-

620.01305

214.4

[M+Na-2H]-

581.97387

205.9

[M]+

560.99865

225.6

[M]-

560.99975

225.6

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

618880-52-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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