CID 9815550

8-(3-oxocycloprop-1-en-1-yl)octanoic acid

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

36
Patents

196.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 143.5
[M+Na]+ 219.099158 152.4
[M-H]- 195.102664 146.8
[M+NH4]+ 214.143763 157.7
[M+K]+ 235.073098 148.7
[M+H-H2O]+ 179.107200 137.5
[M+HCOO]- 241.108141 166.1
[M+CH3COO]- 255.123791 186.9
[M+Na-2H]- 217.084606 147.2
[M]+ 196.10939142 150.0
[M]- 196.11048858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe