CID 574762

41139-05-3

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

C1CC2CCCC2(C1)C(=O)O

InChI

InChI=1S/C9H14O2/c10-8(11)9-5-1-3-7(9)4-2-6-9/h7H,1-6H2,(H,10,11)

InChIKey

YKMRFAVKKGGQFF-UHFFFAOYSA-N

Compound name

2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 154.09938 Da
Monoisotopic Mass: 2.3
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]+	155.10666	135.6
[M+Na]+	177.08860	143.0
[M+NH4]+	172.13320	145.8
[M+K]+	193.06254	139.8
[M-H]-	153.09210	135.7
[M+Na-2H]-	175.07405	138.8
[M]+	154.09883	136.4
[M]-	154.09993	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe