PubChemLite - 499125-44-9 (C26H26N2O2S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)C)SC5=C3CCCC5

InChI

InChI=1S/C26H26N2O2S2/c1-3-30-20-14-12-19(13-15-20)28-25(29)23-21-6-4-5-7-22(21)32-24(23)27-26(28)31-16-18-10-8-17(2)9-11-18/h8-15H,3-7,16H2,1-2H3

InChIKey

OAMHUXLDQIQTSB-UHFFFAOYSA-N

Compound name

3-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-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]+	463.15088	208.6
[M+Na]+	485.13282	218.9
[M-H]-	461.13632	217.2
[M+NH4]+	480.17742	219.5
[M+K]+	501.10676	210.3
[M+H-H2O]+	445.14086	199.9
[M+HCOO]-	507.14180	217.3
[M+CH3COO]-	521.15745	217.2
[M+Na-2H]-	483.11827	207.6
[M]+	462.14305	215.0
[M]-	462.14415	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15088

208.6

[M+Na]+

485.13282

218.9

[M-H]-

461.13632

217.2

[M+NH4]+

480.17742

219.5

[M+K]+

501.10676

210.3

[M+H-H2O]+

445.14086

199.9

[M+HCOO]-

507.14180

217.3

[M+CH3COO]-

521.15745

217.2

[M+Na-2H]-

483.11827

207.6

[M]+

462.14305

215.0

[M]-

462.14415

215.0

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

499125-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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