CID 5312618

5,8,11-heptadecatriynoic acid

Structural Information

Molecular Formula
C17H22O2
SMILES
CCCCCC#CCC#CCC#CCCCC(=O)O
InChI
InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-5,8,11,14-16H2,1H3,(H,18,19)
InChIKey
NZSGEQZZLDDGIV-UHFFFAOYSA-N
Compound name
heptadeca-5,8,11-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

258.162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 170.5
[M+Na]+ 281.15122 177.6
[M-H]- 257.15472 172.6
[M+NH4]+ 276.19582 177.5
[M+K]+ 297.12516 173.6
[M+H-H2O]+ 241.15926 158.9
[M+HCOO]- 303.16020 172.8
[M+CH3COO]- 317.17585 232.4
[M+Na-2H]- 279.13667 167.8
[M]+ 258.16145 163.9
[M]- 258.16255 163.9
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