CID 118112

33885-52-8

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

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

InChI

InChI=1S/C14H22O/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,9,11-12H,6-8H2,1-4H3

InChIKey

GVSTVIASYRSHQM-UHFFFAOYSA-N

Compound name

3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 220
Patents: 206.16707 Da
Monoisotopic Mass: 3.1
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]+	207.17435	163.7
[M+Na]+	229.15629	169.5
[M-H]-	205.15979	163.2
[M+NH4]+	224.20089	182.9
[M+K]+	245.13023	169.6
[M+H-H2O]+	189.16433	155.9
[M+HCOO]-	251.16527	175.7
[M+CH3COO]-	265.18092	197.4
[M+Na-2H]-	227.14174	172.3
[M]+	206.16652	177.2
[M]-	206.16762	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe