CID 15958428

Hexadec-3-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.20892 Da
Monoisotopic Mass

6.4
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

No patent data available for this compound.