PubChemLite - 380340-08-9 (C24H18BrClN2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H18BrClN2O2S2/c25-15-7-11-17(12-8-15)28-23(30)21-18-3-1-2-4-20(18)32-22(21)27-24(28)31-13-19(29)14-5-9-16(26)10-6-14/h5-12H,1-4,13H2

InChIKey

MYRCQSBFUXINPI-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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]+	544.97542	199.9
[M+Na]+	566.95736	214.4
[M-H]-	542.96086	211.5
[M+NH4]+	562.00196	212.9
[M+K]+	582.93130	199.7
[M+H-H2O]+	526.96540	200.6
[M+HCOO]-	588.96634	203.3
[M+CH3COO]-	602.98199	211.2
[M+Na-2H]-	564.94281	201.7
[M]+	543.96759	225.0
[M]-	543.96869	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.97542

199.9

[M+Na]+

566.95736

214.4

[M-H]-

542.96086

211.5

[M+NH4]+

562.00196

212.9

[M+K]+

582.93130

199.7

[M+H-H2O]+

526.96540

200.6

[M+HCOO]-

588.96634

203.3

[M+CH3COO]-

602.98199

211.2

[M+Na-2H]-

564.94281

201.7

[M]+

543.96759

225.0

[M]-

543.96869

225.0

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

380340-08-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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