CID 177800364

3-(1-methyl-3-oxocyclobutyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C8H8O3
SMILES
CC1(CC(=O)C1)C#CC(=O)O
InChI
InChI=1S/C8H8O3/c1-8(3-2-7(10)11)4-6(9)5-8/h4-5H2,1H3,(H,10,11)
InChIKey
SMIYBDNEIVBLKU-UHFFFAOYSA-N
Compound name
3-(1-methyl-3-oxocyclobutyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.04735 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 128.2
[M+Na]+ 175.036568 137.1
[M-H]- 151.040074 130.3
[M+NH4]+ 170.081173 142.7
[M+K]+ 191.010508 138.3
[M+H-H2O]+ 135.044610 114.9
[M+HCOO]- 197.045551 143.4
[M+CH3COO]- 211.061201 183.7
[M+Na-2H]- 173.022016 132.5
[M]+ 152.04680142 130.5
[M]- 152.04789858 130.5
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.