CID 4106515

33611-73-3

Structural Information

Molecular Formula

C₁₄H₁₈Cl₂O₂

SMILES

CC(C)(C)C1=C(C(=O)C(=C(C1=O)Cl)C(C)(C)C)Cl

InChI

InChI=1S/C14H18Cl2O2/c1-13(2,3)7-9(15)12(18)8(14(4,5)6)10(16)11(7)17/h1-6H3

InChIKey

OFQJXLFDYBWUAQ-UHFFFAOYSA-N

Compound name

2,5-ditert-butyl-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 288.0684 Da
Monoisotopic Mass: 5.1
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]+	289.07568	159.6
[M+Na]+	311.05762	171.1
[M-H]-	287.06112	164.0
[M+NH4]+	306.10222	178.3
[M+K]+	327.03156	165.9
[M+H-H2O]+	271.06566	157.2
[M+HCOO]-	333.06660	169.4
[M+CH3COO]-	347.08225	202.7
[M+Na-2H]-	309.04307	161.8
[M]+	288.06785	165.3
[M]-	288.06895	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe