CID 228342

.beta.-pyronene

Structural Information

Molecular Formula

C₁₀H₁₆

SMILES

CC1=C(C(CC=C1)(C)C)C

InChI

InChI=1S/C10H16/c1-8-6-5-7-10(3,4)9(8)2/h5-6H,7H2,1-4H3

InChIKey

RSTKTCUSOWRUNR-UHFFFAOYSA-N

Compound name

1,2,6,6-tetramethylcyclohexa-1,3-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 136.1252 Da
Monoisotopic Mass: 2.9
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]+	137.132476	126.8
[M+Na]+	159.114418	135.7
[M-H]-	135.117924	131.2
[M+NH4]+	154.159023	151.5
[M+K]+	175.088358	134.3
[M+H-H2O]+	119.122460	122.8
[M+HCOO]-	181.123401	149.8
[M+CH3COO]-	195.139051	176.7
[M+Na-2H]-	157.099866	133.6
[M]+	136.12465142	126.8
[M]-	136.12574858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe