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]+ 227.164166 155.0
[M+Na]+ 249.146108 161.0
[M-H]- 225.149614 156.8
[M+NH4]+ 244.190713 174.7
[M+K]+ 265.120048 159.0
[M+H-H2O]+ 209.154150 149.6
[M+HCOO]- 271.155091 175.8
[M+CH3COO]- 285.170741 188.8
[M+Na-2H]- 247.131556 154.8
[M]+ 226.15634142 157.4
[M]- 226.15743858 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.