CID 138040499

2247104-02-3

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C1[C@@H]2[C@]1(C[C@H]2O)C(=O)O

InChI

InChI=1S/C6H8O3/c7-4-2-6(5(8)9)1-3(4)6/h3-4,7H,1-2H2,(H,8,9)/t3-,4+,6-/m0/s1

InChIKey

QNKKPMSKYVHIFK-RPDRRWSUSA-N

Compound name

(1S,3R,4R)-3-hydroxybicyclo[2.1.0]pentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 128.04735 Da
Monoisotopic Mass: -0.5
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]+	129.054626	124.8
[M+Na]+	151.036568	133.9
[M-H]-	127.040074	128.4
[M+NH4]+	146.081173	137.6
[M+K]+	167.010508	134.7
[M+H-H2O]+	111.044610	117.1
[M+HCOO]-	173.045551	143.3
[M+CH3COO]-	187.061201	174.2
[M+Na-2H]-	149.022016	131.7
[M]+	128.04680142	135.4
[M]-	128.04789858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.