CID 13546769

701-15-5

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

COC(=O)C1=CC2CCC1C2

InChI

InChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h5-7H,2-4H2,1H3

InChIKey

VYHVHWVKRQHORF-UHFFFAOYSA-N

Compound name

methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 249
Patents: 152.08372 Da
Monoisotopic Mass: 1.9
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]+	153.09100	133.8
[M+Na]+	175.07294	141.7
[M-H]-	151.07644	137.0
[M+NH4]+	170.11754	160.2
[M+K]+	191.04688	140.6
[M+H-H2O]+	135.08098	129.9
[M+HCOO]-	197.08192	156.2
[M+CH3COO]-	211.09757	175.7
[M+Na-2H]-	173.05839	137.3
[M]+	152.08317	134.8
[M]-	152.08427	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe