PubChemLite - 476484-91-0 (C26H24N2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N2O3S2/c1-16-7-9-17(10-8-16)21(29)15-32-26-27-24-23(20-5-3-4-6-22(20)33-24)25(30)28(26)18-11-13-19(31-2)14-12-18/h7-14H,3-6,15H2,1-2H3

InChIKey

LCCCCCQFLMQJPK-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-[2-(4-methylphenyl)-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]+	477.13011	211.5
[M+Na]+	499.11205	221.2
[M-H]-	475.11555	220.2
[M+NH4]+	494.15665	221.4
[M+K]+	515.08599	213.3
[M+H-H2O]+	459.12009	203.0
[M+HCOO]-	521.12103	219.5
[M+CH3COO]-	535.13668	219.7
[M+Na-2H]-	497.09750	210.1
[M]+	476.12228	218.1
[M]-	476.12338	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13011

211.5

[M+Na]+

499.11205

221.2

[M-H]-

475.11555

220.2

[M+NH4]+

494.15665

221.4

[M+K]+

515.08599

213.3

[M+H-H2O]+

459.12009

203.0

[M+HCOO]-

521.12103

219.5

[M+CH3COO]-

535.13668

219.7

[M+Na-2H]-

497.09750

210.1

[M]+

476.12228

218.1

[M]-

476.12338

218.1

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

476484-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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