CID 64534994

3-cyclobutylprop-2-ynoic acid

Structural Information

Molecular Formula
C7H8O2
SMILES
C1CC(C1)C#CC(=O)O
InChI
InChI=1S/C7H8O2/c8-7(9)5-4-6-2-1-3-6/h6H,1-3H2,(H,8,9)
InChIKey
RFXMDDWVFDYRIS-UHFFFAOYSA-N
Compound name
3-cyclobutylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

124.05243 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.05971 120.7
[M+Na]+ 147.04165 128.1
[M-H]- 123.04515 122.1
[M+NH4]+ 142.08625 134.2
[M+K]+ 163.01559 130.0
[M+H-H2O]+ 107.04969 106.1
[M+HCOO]- 169.05063 135.8
[M+CH3COO]- 183.06628 179.5
[M+Na-2H]- 145.02710 125.2
[M]+ 124.05188 121.4
[M]- 124.05298 121.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe