CID 103733

53075-46-0

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=O)OCC1CC2CCC1C2

InChI

InChI=1S/C10H16O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h8-10H,2-6H2,1H3

InChIKey

PNHMYWBHPUEEDK-UHFFFAOYSA-N

Compound name

2-bicyclo[2.2.1]heptanylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 36
Patents: 168.11504 Da
Monoisotopic Mass: 2.4
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	140.6
[M+Na]+	191.104258	147.0
[M-H]-	167.107764	143.1
[M+NH4]+	186.148863	166.2
[M+K]+	207.078198	145.8
[M+H-H2O]+	151.112300	136.4
[M+HCOO]-	213.113241	161.1
[M+CH3COO]-	227.128891	179.0
[M+Na-2H]-	189.089706	142.5
[M]+	168.11449142	140.5
[M]-	168.11558858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe