CID 101764367

Schembl16934948

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=CCC/C(=C/OC=O)/C)C

InChI

InChI=1S/C10H16O2/c1-9(2)5-4-6-10(3)7-12-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

InChIKey

IKCSRILZGJCOGF-JXMROGBWSA-N

Compound name

[(1E)-2,6-dimethylhepta-1,5-dienyl] formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 168.11504 Da
Monoisotopic Mass: 3.3
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]+	169.122316	139.3
[M+Na]+	191.104258	145.6
[M-H]-	167.107764	139.3
[M+NH4]+	186.148863	160.0
[M+K]+	207.078198	144.4
[M+H-H2O]+	151.112300	134.6
[M+HCOO]-	213.113241	161.0
[M+CH3COO]-	227.128891	180.8
[M+Na-2H]-	189.089706	142.0
[M]+	168.11449142	141.6
[M]-	168.11558858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe