CID 34474

Dibromothymoquinone

Structural Information

Molecular Formula

C₁₀H₁₀Br₂O₂

SMILES

CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br

InChI

InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

InChIKey

GHHZELQYJPWSMG-UHFFFAOYSA-N

Compound name

2,5-dibromo-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 137
References: 137
Patents: 319.90475 Da
Monoisotopic Mass: 3.3
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]+	320.91203	142.8
[M+Na]+	342.89397	154.8
[M-H]-	318.89747	150.1
[M+NH4]+	337.93857	161.8
[M+K]+	358.86791	139.4
[M+H-H2O]+	302.90201	150.8
[M+HCOO]-	364.90295	157.6
[M+CH3COO]-	378.91860	209.3
[M+Na-2H]-	340.87942	146.6
[M]+	319.90420	177.5
[M]-	319.90530	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe