CID 138356

2,5-norbornadien-7-yl benzoate

Structural Information

Molecular Formula

C₁₄H₁₂O₂

SMILES

C1=CC=C(C=C1)C(=O)OC2C3C=CC2C=C3

InChI

InChI=1S/C14H12O2/c15-14(12-4-2-1-3-5-12)16-13-10-6-7-11(13)9-8-10/h1-11,13H

InChIKey

NTELHPJRBBSUIJ-UHFFFAOYSA-N

Compound name

7-bicyclo[2.2.1]hepta-2,5-dienyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.08372 Da
Monoisotopic Mass: 3.0
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]+	213.090996	147.4
[M+Na]+	235.072938	155.5
[M-H]-	211.076444	154.1
[M+NH4]+	230.117543	171.1
[M+K]+	251.046878	152.4
[M+H-H2O]+	195.080980	142.0
[M+HCOO]-	257.081921	171.2
[M+CH3COO]-	271.097571	161.3
[M+Na-2H]-	233.058386	151.2
[M]+	212.08317142	149.3
[M]-	212.08426858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe