CID 178387

Orazipone

Structural Information

Molecular Formula

C₁₃H₁₄O₄S

SMILES

CC(=O)C(=CC1=CC=C(C=C1)S(=O)(=O)C)C(=O)C

InChI

InChI=1S/C13H14O4S/c1-9(14)13(10(2)15)8-11-4-6-12(7-5-11)18(3,16)17/h4-8H,1-3H3

InChIKey

CAWYWWPWSAMGBV-UHFFFAOYSA-N

Compound name

3-[(4-methylsulfonylphenyl)methylidene]pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 97
Patents: 266.06128 Da
Monoisotopic Mass: 0.9
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]+	267.068556	155.9
[M+Na]+	289.050498	163.1
[M-H]-	265.054004	159.7
[M+NH4]+	284.095103	172.6
[M+K]+	305.024438	160.2
[M+H-H2O]+	249.058540	150.1
[M+HCOO]-	311.059481	171.0
[M+CH3COO]-	325.075131	194.4
[M+Na-2H]-	287.035946	156.0
[M]+	266.06073142	159.7
[M]-	266.06182858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe