CID 54277368

Se6ux9pq3u

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(CCC=C(C)C)COC=O

InChI

InChI=1S/C10H18O2/c1-9(2)5-4-6-10(3)7-12-8-11/h5,8,10H,4,6-7H2,1-3H3

InChIKey

ULJVYVNXXPACGD-UHFFFAOYSA-N

Compound name

2,6-dimethylhept-5-enyl formate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 170.13068 Da
Monoisotopic Mass: 3.2
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]+	171.13796	140.9
[M+Na]+	193.11990	146.8
[M-H]-	169.12340	140.8
[M+NH4]+	188.16450	161.5
[M+K]+	209.09384	146.2
[M+H-H2O]+	153.12794	136.0
[M+HCOO]-	215.12888	162.4
[M+CH3COO]-	229.14453	182.4
[M+Na-2H]-	191.10535	143.5
[M]+	170.13013	143.9
[M]-	170.13123	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe