CID 165364868

Dtxsid201036323

Structural Information

Molecular Formula
C13H22O3
SMILES
CCCCCC1=C(CCC1CC(=O)OC)O
InChI
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10,14H,3-9H2,1-2H3
InChIKey
YMYCKXYIMYEWOW-UHFFFAOYSA-N
Compound name
methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 155.0
[M+Na]+ 249.14611 161.0
[M-H]- 225.14961 156.8
[M+NH4]+ 244.19071 174.7
[M+K]+ 265.12005 159.0
[M+H-H2O]+ 209.15415 149.6
[M+HCOO]- 271.15509 175.8
[M+CH3COO]- 285.17074 188.8
[M+Na-2H]- 247.13156 154.8
[M]+ 226.15634 157.4
[M]- 226.15744 157.4
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.