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]+ 139.038976 123.6
[M+Na]+ 161.020918 132.7
[M-H]- 137.024424 125.8
[M+NH4]+ 156.065523 138.4
[M+K]+ 176.994858 134.1
[M+H-H2O]+ 121.028960 110.5
[M+HCOO]- 183.029901 139.0
[M+CH3COO]- 197.045551 182.2
[M+Na-2H]- 159.006366 128.4
[M]+ 138.03115142 125.8
[M]- 138.03224858 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.