618879-61-1 (C27H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)SC5=C2CCCC5

InChI

InChI=1S/C27H27N3O3S2/c1-2-30-26(32)24-21-10-6-7-11-22(21)35-25(24)29-27(30)34-17-23(31)28-19-12-14-20(15-13-19)33-16-18-8-4-3-5-9-18/h3-5,8-9,12-15H,2,6-7,10-11,16-17H2,1H3,(H,28,31)

InChIKey

XCJMDJJPJIORPE-UHFFFAOYSA-N

Compound name

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)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	215.8
[M+Na]+	528.138598	223.3
[M-H]-	504.142104	223.6
[M+NH4]+	523.183203	223.9
[M+K]+	544.112538	215.2
[M+H-H2O]+	488.146640	206.8
[M+HCOO]-	550.147581	224.4
[M+CH3COO]-	564.163231	222.8
[M+Na-2H]-	526.124046	216.2
[M]+	505.14883142	221.5
[M]-	505.14992858	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.156656

215.8

[M+Na]+

528.138598

223.3

[M-H]-

504.142104

223.6

[M+NH4]+

523.183203

223.9

[M+K]+

544.112538

215.2

[M+H-H2O]+

488.146640

206.8

[M+HCOO]-

550.147581

224.4

[M+CH3COO]-

564.163231

222.8

[M+Na-2H]-

526.124046

216.2

[M]+

505.14883142

221.5

[M]-

505.14992858

221.5

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

618879-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe