PubChemLite - Schembl6086314 (C30H28N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=C4C=CC=CC4=CC5=CC=CC=C53)C(C)C)C

InChI

InChI=1S/C30H28N2O2S/c1-18(2)27-28(33)31-30(34)32(29(27)35-23-14-19(3)13-20(4)15-23)17-26-24-11-7-5-9-21(24)16-22-10-6-8-12-25(22)26/h5-16,18H,17H2,1-4H3,(H,31,33,34)

InChIKey

PBJDDUWDICCJIX-UHFFFAOYSA-N

Compound name

1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione

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]+	481.19444	220.6
[M+Na]+	503.17638	231.1
[M-H]-	479.17988	228.5
[M+NH4]+	498.22098	227.5
[M+K]+	519.15032	221.3
[M+H-H2O]+	463.18442	208.8
[M+HCOO]-	525.18536	231.4
[M+CH3COO]-	539.20101	228.2
[M+Na-2H]-	501.16183	220.3
[M]+	480.18661	225.9
[M]-	480.18771	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.19444

220.6

[M+Na]+

503.17638

231.1

[M-H]-

479.17988

228.5

[M+NH4]+

498.22098

227.5

[M+K]+

519.15032

221.3

[M+H-H2O]+

463.18442

208.8

[M+HCOO]-

525.18536

231.4

[M+CH3COO]-

539.20101

228.2

[M+Na-2H]-

501.16183

220.3

[M]+

480.18661

225.9

[M]-

480.18771

225.9

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

Schembl6086314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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