CID 56842481

35145-02-9

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C[C@@H]1C[C@@H]([C@@H](C=C1)C)C=O

InChI

InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+/m0/s1

InChIKey

HPEDKIIUXMEXNR-DJLDLDEBSA-N

Compound name

(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 138.10446 Da
Monoisotopic Mass: 1.9
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]+	139.111736	127.7
[M+Na]+	161.093678	135.3
[M-H]-	137.097184	131.4
[M+NH4]+	156.138283	150.0
[M+K]+	177.067618	133.9
[M+H-H2O]+	121.101720	122.9
[M+HCOO]-	183.102661	149.9
[M+CH3COO]-	197.118311	175.5
[M+Na-2H]-	159.079126	132.8
[M]+	138.10391142	126.3
[M]-	138.10500858	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe