PubChemLite - 477313-46-5 (C25H21Cl2N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21Cl2N3O2S2/c1-14-12-16(27)8-11-19(14)28-21(31)13-33-25-29-23-22(18-4-2-3-5-20(18)34-23)24(32)30(25)17-9-6-15(26)7-10-17/h6-12H,2-5,13H2,1H3,(H,28,31)

InChIKey

IPNWANOFOUHSKC-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methylphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]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]+	530.05248	216.9
[M+Na]+	552.03442	227.8
[M-H]-	528.03792	225.3
[M+NH4]+	547.07902	226.4
[M+K]+	568.00836	218.7
[M+H-H2O]+	512.04246	210.1
[M+HCOO]-	574.04340	216.7
[M+CH3COO]-	588.05905	224.5
[M+Na-2H]-	550.01987	215.5
[M]+	529.04465	225.3
[M]-	529.04575	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.05248

216.9

[M+Na]+

552.03442

227.8

[M-H]-

528.03792

225.3

[M+NH4]+

547.07902

226.4

[M+K]+

568.00836

218.7

[M+H-H2O]+

512.04246

210.1

[M+HCOO]-

574.04340

216.7

[M+CH3COO]-

588.05905

224.5

[M+Na-2H]-

550.01987

215.5

[M]+

529.04465

225.3

[M]-

529.04575

225.3

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

477313-46-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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