PubChemLite - 477313-48-7 (C26H24ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H24ClN3O2S2/c1-15-7-8-16(2)20(13-15)28-22(31)14-33-26-29-24-23(19-5-3-4-6-21(19)34-24)25(32)30(26)18-11-9-17(27)10-12-18/h7-13H,3-6,14H2,1-2H3,(H,28,31)

InChIKey

INDSNFUAIJPGFH-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)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]+	510.10713	216.8
[M+Na]+	532.08907	227.2
[M-H]-	508.09257	225.6
[M+NH4]+	527.13367	226.4
[M+K]+	548.06301	217.9
[M+H-H2O]+	492.09711	209.1
[M+HCOO]-	554.09805	221.0
[M+CH3COO]-	568.11370	224.6
[M+Na-2H]-	530.07452	215.4
[M]+	509.09930	224.1
[M]-	509.10040	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.10713

216.8

[M+Na]+

532.08907

227.2

[M-H]-

508.09257

225.6

[M+NH4]+

527.13367

226.4

[M+K]+

548.06301

217.9

[M+H-H2O]+

492.09711

209.1

[M+HCOO]-

554.09805

221.0

[M+CH3COO]-

568.11370

224.6

[M+Na-2H]-

530.07452

215.4

[M]+

509.09930

224.1

[M]-

509.10040

224.1

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

477313-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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