CID 5287884

(2s,4s)-alpha-campholinic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O

InChI

InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1

InChIKey

KAXFPJKKGITBPU-RQJHMYQMSA-N

Compound name

(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 186.1256 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]+	187.13288	140.7
[M+Na]+	209.11482	148.3
[M-H]-	185.11832	141.9
[M+NH4]+	204.15942	163.4
[M+K]+	225.08876	146.5
[M+H-H2O]+	169.12286	137.7
[M+HCOO]-	231.12380	159.5
[M+CH3COO]-	245.13945	179.1
[M+Na-2H]-	207.10027	141.5
[M]+	186.12505	139.5
[M]-	186.12615	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe