CID 11105359

3-ethynylcyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C7H8O2
SMILES
C#CC1CC(C1)C(=O)O
InChI
InChI=1S/C7H8O2/c1-2-5-3-6(4-5)7(8)9/h1,5-6H,3-4H2,(H,8,9)
InChIKey
XJHVFKCXYHNJBJ-UHFFFAOYSA-N
Compound name
3-ethynylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

124.05243 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.059706 119.7
[M+Na]+ 147.041648 127.7
[M-H]- 123.045154 121.4
[M+NH4]+ 142.086253 133.3
[M+K]+ 163.015588 129.7
[M+H-H2O]+ 107.049690 105.4
[M+HCOO]- 169.050631 134.8
[M+CH3COO]- 183.066281 181.6
[M+Na-2H]- 145.027096 123.6
[M]+ 124.05188142 120.9
[M]- 124.05297858 120.9
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

patents stripe