CID 131256781

3-(3-oxocyclobutyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C7H6O3
SMILES
C1C(CC1=O)C#CC(=O)O
InChI
InChI=1S/C7H6O3/c8-6-3-5(4-6)1-2-7(9)10/h5H,3-4H2,(H,9,10)
InChIKey
VVXMBZNBAMJCSY-UHFFFAOYSA-N
Compound name
3-(3-oxocyclobutyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.0317 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03898 122.0
[M+Na]+ 161.02092 130.2
[M-H]- 137.02442 123.7
[M+NH4]+ 156.06552 135.1
[M+K]+ 176.99486 132.2
[M+H-H2O]+ 121.02896 107.5
[M+HCOO]- 183.02990 137.4
[M+CH3COO]- 197.04555 181.5
[M+Na-2H]- 159.00637 125.8
[M]+ 138.03115 123.7
[M]- 138.03225 123.7
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.