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]+ 139.038976 122.0
[M+Na]+ 161.020918 130.2
[M-H]- 137.024424 123.7
[M+NH4]+ 156.065523 135.1
[M+K]+ 176.994858 132.2
[M+H-H2O]+ 121.028960 107.5
[M+HCOO]- 183.029901 137.4
[M+CH3COO]- 197.045551 181.5
[M+Na-2H]- 159.006366 125.8
[M]+ 138.03115142 123.7
[M]- 138.03224858 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.