CID 91760

Sulcotrione

Structural Information

Molecular Formula

C₁₄H₁₃ClO₅S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl

InChI

InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChIKey

PQTBTIFWAXVEPB-UHFFFAOYSA-N

Compound name

2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 59
References: 27068
Patents: 328.0172 Da
Monoisotopic Mass: 1.5
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]+	329.02448	166.1
[M+Na]+	351.00642	174.6
[M-H]-	327.00992	173.2
[M+NH4]+	346.05102	181.4
[M+K]+	366.98036	170.0
[M+H-H2O]+	311.01446	160.9
[M+HCOO]-	373.01540	176.0
[M+CH3COO]-	387.03105	203.0
[M+Na-2H]-	348.99187	166.1
[M]+	328.01665	169.6
[M]-	328.01775	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe