CID 119085

2-propylpent-4-ynoic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CCCC(CC#C)C(=O)O
InChI
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h1,7H,4-6H2,2H3,(H,9,10)
InChIKey
KWBNQXQUIZBELR-UHFFFAOYSA-N
Compound name
2-propylpent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

99
Patents

140.08372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 129.5
[M+Na]+ 163.07294 138.8
[M+NH4]+ 158.11754 133.1
[M+K]+ 179.04688 131.6
[M-H]- 139.07644 120.2
[M+Na-2H]- 161.05839 129.5
[M]+ 140.08317 127.1
[M]- 140.08427 127.1
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