CID 177798292

3-ethynyloxetane-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O3
SMILES
C#CC1(COC1)C(=O)O
InChI
InChI=1S/C6H6O3/c1-2-6(5(7)8)3-9-4-6/h1H,3-4H2,(H,7,8)
InChIKey
ZTZBXGBUDVPZJX-UHFFFAOYSA-N
Compound name
3-ethynyloxetane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

126.03169 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.038966 116.7
[M+Na]+ 149.020908 125.2
[M-H]- 125.024414 119.0
[M+NH4]+ 144.065513 130.6
[M+K]+ 164.994848 128.3
[M+H-H2O]+ 109.028950 103.2
[M+HCOO]- 171.029891 131.5
[M+CH3COO]- 185.045541 179.4
[M+Na-2H]- 147.006356 123.8
[M]+ 126.03114142 119.4
[M]- 126.03223858 119.4
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.