CID 165658441

1-ethynyl-3-oxocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C7H6O3
SMILES
C#CC1(CC(=O)C1)C(=O)O
InChI
InChI=1S/C7H6O3/c1-2-7(6(9)10)3-5(8)4-7/h1H,3-4H2,(H,9,10)
InChIKey
FPCRZFSJMZGUNH-UHFFFAOYSA-N
Compound name
1-ethynyl-3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.0317 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03898 123.6
[M+Na]+ 161.02092 132.7
[M-H]- 137.02442 125.8
[M+NH4]+ 156.06552 138.4
[M+K]+ 176.99486 134.1
[M+H-H2O]+ 121.02896 110.5
[M+HCOO]- 183.02990 139.0
[M+CH3COO]- 197.04555 182.2
[M+Na-2H]- 159.00637 128.4
[M]+ 138.03115 125.8
[M]- 138.03225 125.8
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

No patent data available for this compound.