CID 381429

Nsc668017

Structural Information

Molecular Formula
C12H18O4
SMILES
CC(CCC#CC(=O)O)OC1CCCCO1
InChI
InChI=1S/C12H18O4/c1-10(6-2-3-7-11(13)14)16-12-8-4-5-9-15-12/h10,12H,2,4-6,8-9H2,1H3,(H,13,14)
InChIKey
FPHLQDZWQSLPMK-UHFFFAOYSA-N
Compound name
6-(oxan-2-yloxy)hept-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 149.5
[M+Na]+ 249.10973 155.4
[M-H]- 225.11323 149.8
[M+NH4]+ 244.15433 163.5
[M+K]+ 265.08367 153.5
[M+H-H2O]+ 209.11777 137.5
[M+HCOO]- 271.11871 160.7
[M+CH3COO]- 285.13436 192.6
[M+Na-2H]- 247.09518 151.1
[M]+ 226.11996 142.9
[M]- 226.12106 142.9
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.