CID 151047

2-hexadecynoic acid

Structural Information

Molecular Formula
C16H28O2
SMILES
CCCCCCCCCCCCCC#CC(=O)O
InChI
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-13H2,1H3,(H,17,18)
InChIKey
MECFGCCEVOFCNS-UHFFFAOYSA-N
Compound name
hexadec-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

33
Patents

252.20892 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.21620 161.3
[M+Na]+ 275.19814 167.2
[M-H]- 251.20164 158.6
[M+NH4]+ 270.24274 176.3
[M+K]+ 291.17208 163.2
[M+H-H2O]+ 235.20618 149.8
[M+HCOO]- 297.20712 175.2
[M+CH3COO]- 311.22277 202.1
[M+Na-2H]- 273.18359 161.6
[M]+ 252.20837 159.8
[M]- 252.20947 159.8
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