CID 90424408

Myrtenyl-2-methylbutyrate

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CCC(C)C(=O)OCC1=CCC2CC1C2(C)C

InChI

InChI=1S/C15H24O2/c1-5-10(2)14(16)17-9-11-6-7-12-8-13(11)15(12,3)4/h6,10,12-13H,5,7-9H2,1-4H3

InChIKey

NMVOOLZURJHGKQ-UHFFFAOYSA-N

Compound name

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 236.17763 Da
Monoisotopic Mass: 3.6
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]+	237.18491	172.3
[M+Na]+	259.16685	176.3
[M-H]-	235.17035	171.1
[M+NH4]+	254.21145	189.9
[M+K]+	275.14079	177.3
[M+H-H2O]+	219.17489	163.5
[M+HCOO]-	281.17583	183.4
[M+CH3COO]-	295.19148	202.8
[M+Na-2H]-	257.15230	177.1
[M]+	236.17708	186.4
[M]-	236.17818	186.4

Literature stripe

literature stripe

Patent stripe

patents stripe