CID 175664

2-hexyl-4-pentynoic acid

Structural Information

Molecular Formula
C11H18O2
SMILES
CCCCCCC(CC#C)C(=O)O
InChI
InChI=1S/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)
InChIKey
DUQSBRQHALCSLC-UHFFFAOYSA-N
Compound name
2-prop-2-ynyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

137
Patents

182.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.13796 142.3
[M+Na]+ 205.11990 149.7
[M-H]- 181.12340 140.4
[M+NH4]+ 200.16450 159.6
[M+K]+ 221.09384 147.3
[M+H-H2O]+ 165.12794 131.6
[M+HCOO]- 227.12888 156.7
[M+CH3COO]- 241.14453 190.6
[M+Na-2H]- 203.10535 143.7
[M]+ 182.13013 138.6
[M]- 182.13123 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe