CID 71365151

53585-45-8

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC1=CCC2[C@@H](C1=O)C2(C)C

InChI

InChI=1S/C10H14O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3/t7?,8-/m0/s1

InChIKey

SAFIHMIEMQFPDA-MQWKRIRWSA-N

Compound name

(1R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 150.10446 Da
Monoisotopic Mass: 2.2
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]+	151.111736	131.9
[M+Na]+	173.093678	143.5
[M-H]-	149.097184	138.2
[M+NH4]+	168.138283	152.1
[M+K]+	189.067618	141.2
[M+H-H2O]+	133.101720	127.6
[M+HCOO]-	195.102661	153.1
[M+CH3COO]-	209.118311	182.6
[M+Na-2H]-	171.079126	138.6
[M]+	150.10391142	135.4
[M]-	150.10500858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe