CID 53423290

Blabkebsnrzdoa-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCC(=CC1CC2CC1C=C2)COC(=O)C

InChI

InChI=1S/C14H20O2/c1-3-11(9-16-10(2)15)6-14-8-12-4-5-13(14)7-12/h4-6,12-14H,3,7-9H2,1-2H3

InChIKey

BLABKEBSNRZDOA-UHFFFAOYSA-N

Compound name

2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.14633 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]+	221.153606	157.4
[M+Na]+	243.135548	163.2
[M-H]-	219.139054	159.8
[M+NH4]+	238.180153	181.0
[M+K]+	259.109488	160.7
[M+H-H2O]+	203.143590	152.8
[M+HCOO]-	265.144531	177.2
[M+CH3COO]-	279.160181	189.9
[M+Na-2H]-	241.120996	156.9
[M]+	220.14578142	158.8
[M]-	220.14687858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.