CID 171119990

Cyclopentenone acid a

Structural Information

Molecular Formula
C16H26O3
SMILES
C1CC(=O)C=C1CCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H26O3/c17-15-12-11-14(13-15)9-7-5-3-1-2-4-6-8-10-16(18)19/h13H,1-12H2,(H,18,19)
InChIKey
RBOLVCWMVYGKDY-UHFFFAOYSA-N
Compound name
11-(3-oxocyclopenten-1-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1882 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.19548 168.1
[M+Na]+ 289.17742 172.0
[M-H]- 265.18092 168.9
[M+NH4]+ 284.22202 185.6
[M+K]+ 305.15136 168.6
[M+H-H2O]+ 249.18546 161.7
[M+HCOO]- 311.18640 188.0
[M+CH3COO]- 325.20205 196.5
[M+Na-2H]- 287.16287 166.9
[M]+ 266.18765 170.5
[M]- 266.18875 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.