CID 12481515

64810-14-6

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

COC(=O)C1C2CCC(C2)C1=O

InChI

InChI=1S/C9H12O3/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h5-7H,2-4H2,1H3

InChIKey

PBSVJBWXMJTDDG-UHFFFAOYSA-N

Compound name

methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 168.07864 Da
Monoisotopic Mass: 1.1
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]+	169.08592	136.4
[M+Na]+	191.06786	144.3
[M-H]-	167.07136	139.5
[M+NH4]+	186.11246	162.2
[M+K]+	207.04180	143.3
[M+H-H2O]+	151.07590	132.8
[M+HCOO]-	213.07684	157.6
[M+CH3COO]-	227.09249	178.3
[M+Na-2H]-	189.05331	138.6
[M]+	168.07809	137.1
[M]-	168.07919	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe