CID 10931629

Alpha,beta-thujone

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC1[C@H]2C[C@]2(CC1=O)C(C)C

InChI

InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7?,8-,10+/m1/s1

InChIKey

USMNOWBWPHYOEA-VWHDNNRLSA-N

Compound name

(1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 228
References: 10937
Patents: 152.12012 Da
Monoisotopic Mass: 2.3
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]+	153.127396	133.7
[M+Na]+	175.109338	144.1
[M-H]-	151.112844	139.4
[M+NH4]+	170.153943	155.1
[M+K]+	191.083278	141.8
[M+H-H2O]+	135.117380	130.0
[M+HCOO]-	197.118321	154.3
[M+CH3COO]-	211.133971	182.5
[M+Na-2H]-	173.094786	137.8
[M]+	152.11957142	136.8
[M]-	152.12066858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe