CID 13673653

2-(prop-2-yn-1-yl)pent-4-ynoic acid

Structural Information

Molecular Formula
C8H8O2
SMILES
C#CCC(CC#C)C(=O)O
InChI
InChI=1S/C8H8O2/c1-3-5-7(6-4-2)8(9)10/h1-2,7H,5-6H2,(H,9,10)
InChIKey
OPBSCMQIBMFTDY-UHFFFAOYSA-N
Compound name
2-prop-2-ynylpent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

136.05243 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05971 142.3
[M+Na]+ 159.04165 151.6
[M-H]- 135.04515 142.5
[M+NH4]+ 154.08625 156.1
[M+K]+ 175.01559 149.0
[M+H-H2O]+ 119.04969 129.4
[M+HCOO]- 181.05063 150.5
[M+CH3COO]- 195.06628 202.4
[M+Na-2H]- 157.02710 143.0
[M]+ 136.05188 134.0
[M]- 136.05298 134.0
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