CID 22464

4-pentynoic acid

Structural Information

Molecular Formula
C5H6O2
SMILES
C#CCCC(=O)O
InChI
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
InChIKey
MLBYLEUJXUBIJJ-UHFFFAOYSA-N
Compound name
pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

3622
Patents

98.03678 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 117.6
[M+Na]+ 121.02600 127.7
[M+NH4]+ 116.07060 121.7
[M+K]+ 136.99994 120.4
[M-H]- 97.029504 108.6
[M+Na-2H]- 119.01145 118.7
[M]+ 98.036231 115.4
[M]- 98.037329 115.4
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