CID 3034463

Trivertal

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1C=CCCC1(C)C=O

InChI

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

InChIKey

CYGGTUUCLIFNIU-UHFFFAOYSA-N

Compound name

1,2-dimethylcyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 703
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]+	139.11174	127.8
[M+Na]+	161.09368	135.3
[M-H]-	137.09718	131.5
[M+NH4]+	156.13828	151.7
[M+K]+	177.06762	134.2
[M+H-H2O]+	121.10172	123.5
[M+HCOO]-	183.10266	150.0
[M+CH3COO]-	197.11831	173.9
[M+Na-2H]-	159.07913	134.6
[M]+	138.10391	126.3
[M]-	138.10501	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe