380453-38-3 (C27H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC(=C4)C)SC5=C3CCCC5

InChI

InChI=1S/C27H27N3O3S2/c1-3-33-20-13-11-19(12-14-20)30-26(32)24-21-9-4-5-10-22(21)35-25(24)29-27(30)34-16-23(31)28-18-8-6-7-17(2)15-18/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,28,31)

InChIKey

MEDPTZXNCBAJSS-UHFFFAOYSA-N

Compound name

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)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]+	506.156656	217.0
[M+Na]+	528.138598	225.2
[M-H]-	504.142104	225.1
[M+NH4]+	523.183203	225.4
[M+K]+	544.112538	217.1
[M+H-H2O]+	488.146640	208.2
[M+HCOO]-	550.147581	225.5
[M+CH3COO]-	564.163231	224.2
[M+Na-2H]-	526.124046	216.7
[M]+	505.14883142	223.1
[M]-	505.14992858	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.156656

217.0

[M+Na]+

528.138598

225.2

[M-H]-

504.142104

225.1

[M+NH4]+

523.183203

225.4

[M+K]+

544.112538

217.1

[M+H-H2O]+

488.146640

208.2

[M+HCOO]-

550.147581

225.5

[M+CH3COO]-

564.163231

224.2

[M+Na-2H]-

526.124046

216.7

[M]+

505.14883142

223.1

[M]-

505.14992858

223.1

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

380453-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe