PubChemLite - 477318-98-2 (C29H32N2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32N2O2S2/c1-5-33-22-16-14-21(15-17-22)31-27(32)25-23-8-6-7-9-24(23)35-26(25)30-28(31)34-18-19-10-12-20(13-11-19)29(2,3)4/h10-17H,5-9,18H2,1-4H3

InChIKey

QXXKRSVHZHRYOQ-UHFFFAOYSA-N

Compound name

2-[(4-tert-butylphenyl)methylsulfanyl]-3-(4-ethoxyphenyl)-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]+	505.19780	223.7
[M+Na]+	527.17974	232.7
[M-H]-	503.18324	231.9
[M+NH4]+	522.22434	232.9
[M+K]+	543.15368	224.3
[M+H-H2O]+	487.18778	214.9
[M+HCOO]-	549.18872	229.8
[M+CH3COO]-	563.20437	231.0
[M+Na-2H]-	525.16519	222.4
[M]+	504.18997	230.3
[M]-	504.19107	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19780

223.7

[M+Na]+

527.17974

232.7

[M-H]-

503.18324

231.9

[M+NH4]+

522.22434

232.9

[M+K]+

543.15368

224.3

[M+H-H2O]+

487.18778

214.9

[M+HCOO]-

549.18872

229.8

[M+CH3COO]-

563.20437

231.0

[M+Na-2H]-

525.16519

222.4

[M]+

504.18997

230.3

[M]-

504.19107

230.3

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

477318-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe