CID 137323805

5s,6s-epoxy-7-undecynoic acid

Structural Information

Molecular Formula
C11H16O3
SMILES
CCCC#C[C@H]1[C@@H](O1)CCCC(=O)O
InChI
InChI=1S/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/t9-,10-/m0/s1
InChIKey
QHOHOFWVHHZVOP-UWVGGRQHSA-N
Compound name
4-[(2S,3S)-3-pent-1-ynyloxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 136.9
[M+Na]+ 219.09916 151.3
[M-H]- 195.10266 141.4
[M+NH4]+ 214.14376 150.4
[M+K]+ 235.07310 146.1
[M+H-H2O]+ 179.10720 127.7
[M+HCOO]- 241.10814 153.7
[M+CH3COO]- 255.12379 192.9
[M+Na-2H]- 217.08461 142.4
[M]+ 196.10939 138.8
[M]- 196.11049 138.8
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.