CID 100966488

Norecasantalic acid

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CC1(C2CC3C1(C3C2)C)CC(=O)O

InChI

InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)

InChIKey

LDSSHHGVKDZTIX-UHFFFAOYSA-N

Compound name

2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.11504 Da
Monoisotopic Mass: 2.2
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]+	181.12232	140.0
[M+Na]+	203.10426	150.3
[M-H]-	179.10776	141.5
[M+NH4]+	198.14886	167.2
[M+K]+	219.07820	145.7
[M+H-H2O]+	163.11230	138.9
[M+HCOO]-	225.11324	154.5
[M+CH3COO]-	239.12889	153.0
[M+Na-2H]-	201.08971	145.7
[M]+	180.11449	148.7
[M]-	180.11559	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.