CID 53412231

957761-18-1

Structural Information

Molecular Formula
C14H22O4
SMILES
C1CCOC(C1)OCC#CCCCCCC(=O)O
InChI
InChI=1S/C14H22O4/c15-13(16)9-5-3-1-2-4-7-11-17-14-10-6-8-12-18-14/h14H,1-3,5-6,8-12H2,(H,15,16)
InChIKey
BNWVOWGHORIPKA-UHFFFAOYSA-N
Compound name
9-(oxan-2-yloxy)non-7-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.15181 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.15909 156.1
[M+Na]+ 277.14103 161.4
[M-H]- 253.14453 156.0
[M+NH4]+ 272.18563 169.1
[M+K]+ 293.11497 158.7
[M+H-H2O]+ 237.14907 143.7
[M+HCOO]- 299.15001 167.6
[M+CH3COO]- 313.16566 197.2
[M+Na-2H]- 275.12648 158.0
[M]+ 254.15126 150.8
[M]- 254.15236 150.8
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.