CID 5312629

3,9-hexadecadiynoic acid

Structural Information

Molecular Formula
C16H24O2
SMILES
CCCCCCC#CCCCCC#CCC(=O)O
InChI
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-6,9-12,15H2,1H3,(H,17,18)
InChIKey
FMOJTNMSVADPTA-UHFFFAOYSA-N
Compound name
hexadeca-3,9-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

248.17763 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 163.4
[M+Na]+ 271.16685 171.0
[M-H]- 247.17035 162.8
[M+NH4]+ 266.21145 174.7
[M+K]+ 287.14079 166.7
[M+H-H2O]+ 231.17489 149.8
[M+HCOO]- 293.17583 170.8
[M+CH3COO]- 307.19148 215.5
[M+Na-2H]- 269.15230 162.5
[M]+ 248.17708 157.3
[M]- 248.17818 157.3
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

patents stripe