CID 71751

Prifelone

Structural Information

Molecular Formula

C₁₉H₂₄O₂S

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C2=CC=CS2

InChI

InChI=1S/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3

InChIKey

WAAVMZLJRXYRMA-UHFFFAOYSA-N

Compound name

(3,5-ditert-butyl-4-hydroxyphenyl)-thiophen-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 3278
Patents: 316.1497 Da
Monoisotopic Mass: 6.3
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]+	317.156976	176.4
[M+Na]+	339.138918	184.1
[M-H]-	315.142424	182.6
[M+NH4]+	334.183523	193.4
[M+K]+	355.112858	179.9
[M+H-H2O]+	299.146960	171.2
[M+HCOO]-	361.147901	189.9
[M+CH3COO]-	375.163551	205.0
[M+Na-2H]-	337.124366	175.2
[M]+	316.14915142	180.3
[M]-	316.15024858	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe