CID 5321816

Alpha-teresantalic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

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

InChI

InChI=1S/C10H14O2/c1-9(8(11)12)5-3-6-7(4-5)10(6,9)2/h5-7H,3-4H2,1-2H3,(H,11,12)

InChIKey

QHDPITNBVDSMQH-UHFFFAOYSA-N

Compound name

2,3-dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 166.09938 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]+	167.10666	135.7
[M+Na]+	189.08860	146.5
[M-H]-	165.09210	137.4
[M+NH4]+	184.13320	163.5
[M+K]+	205.06254	142.1
[M+H-H2O]+	149.09664	134.8
[M+HCOO]-	211.09758	150.6
[M+CH3COO]-	225.11323	149.1
[M+Na-2H]-	187.07405	141.9
[M]+	166.09883	144.1
[M]-	166.09993	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe