CID 4409071

110371-28-3

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

COC(=O)C12CCCC(C1)(C2)C(=O)O

InChI

InChI=1S/C10H14O4/c1-14-8(13)10-4-2-3-9(5-10,6-10)7(11)12/h2-6H2,1H3,(H,11,12)

InChIKey

XBHAKHGDPDKVAY-UHFFFAOYSA-N

Compound name

5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 198.0892 Da
Monoisotopic Mass: 0.8
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]+	199.09648	145.3
[M+Na]+	221.07842	148.4
[M+NH4]+	216.12302	152.4
[M+K]+	237.05236	142.5
[M-H]-	197.08192	138.8
[M+Na-2H]-	219.06387	142.6
[M]+	198.08865	142.7
[M]-	198.08975	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe