CID 61130

Myrtenal

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC1(C2CC=C(C1C2)C=O)C

InChI

InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3

InChIKey

KMRMUZKLFIEVAO-UHFFFAOYSA-N

Compound name

6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 61
References: 2078
Patents: 150.10446 Da
Monoisotopic Mass: 2.1
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]+	151.11174	141.0
[M+Na]+	173.09368	148.2
[M-H]-	149.09718	141.2
[M+NH4]+	168.13828	162.5
[M+K]+	189.06762	148.9
[M+H-H2O]+	133.10172	133.3
[M+HCOO]-	195.10266	156.2
[M+CH3COO]-	209.11831	185.6
[M+Na-2H]-	171.07913	151.4
[M]+	150.10391	153.7
[M]-	150.10501	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe