PubChemLite - 477328-99-7 (C26H26N2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DEYYDANAQBCDLV-UHFFFAOYSA-N

Compound name

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-methoxyphenyl)-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	209.3
[M+Na]+	485.13282	220.4
[M-H]-	461.13632	218.3
[M+NH4]+	480.17742	220.5
[M+K]+	501.10676	211.8
[M+H-H2O]+	445.14086	200.8
[M+HCOO]-	507.14180	218.0
[M+CH3COO]-	521.15745	218.2
[M+Na-2H]-	483.11827	207.6
[M]+	462.14305	216.1
[M]-	462.14415	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15088

209.3

[M+Na]+

485.13282

220.4

[M-H]-

461.13632

218.3

[M+NH4]+

480.17742

220.5

[M+K]+

501.10676

211.8

[M+H-H2O]+

445.14086

200.8

[M+HCOO]-

507.14180

218.0

[M+CH3COO]-

521.15745

218.2

[M+Na-2H]-

483.11827

207.6

[M]+

462.14305

216.1

[M]-

462.14415

216.1

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

477328-99-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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