CID 474592

Chembl556483

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂S

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3CC=CC3)C(C)C)C

InChI

InChI=1S/C21H26N2O2S/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,22,24,25)

InChIKey

MEZMBROMYHPJEC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 370.1715 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

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]+	371.178776	188.9
[M+Na]+	393.160718	198.1
[M-H]-	369.164224	195.7
[M+NH4]+	388.205323	200.9
[M+K]+	409.134658	190.9
[M+H-H2O]+	353.168760	180.5
[M+HCOO]-	415.169701	202.3
[M+CH3COO]-	429.185351	216.0
[M+Na-2H]-	391.146166	183.6
[M]+	370.17095142	192.0
[M]-	370.17204858	192.0

Literature stripe

literature stripe

Patent stripe

patents stripe