CID 9815550

192190-93-5

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

C1=C(C1=O)CCCCCCCC(=O)O

InChI

InChI=1S/C11H16O3/c12-10-8-9(10)6-4-2-1-3-5-7-11(13)14/h8H,1-7H2,(H,13,14)

InChIKey

GZQURNFPUYOHDR-UHFFFAOYSA-N

Compound name

8-(3-oxocyclopropen-1-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 196.10994 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]+	197.11722	143.5
[M+Na]+	219.09916	152.4
[M-H]-	195.10266	146.8
[M+NH4]+	214.14376	157.7
[M+K]+	235.07310	148.7
[M+H-H2O]+	179.10720	137.5
[M+HCOO]-	241.10814	166.1
[M+CH3COO]-	255.12379	186.9
[M+Na-2H]-	217.08461	147.2
[M]+	196.10939	150.0
[M]-	196.11049	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe