CID 14320626

128011-03-0

Structural Information

Molecular Formula
C8H8O2
SMILES
C1C2CC1(C2)C#CC(=O)O
InChI
InChI=1S/C8H8O2/c9-7(10)1-2-8-3-6(4-8)5-8/h6H,3-5H2,(H,9,10)
InChIKey
RBGCLUJZBUKQQG-UHFFFAOYSA-N
Compound name
3-(1-bicyclo[1.1.1]pentanyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.05243 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05971 135.9
[M+Na]+ 159.04165 141.3
[M-H]- 135.04515 137.9
[M+NH4]+ 154.08625 141.1
[M+K]+ 175.01559 147.0
[M+H-H2O]+ 119.04969 120.0
[M+HCOO]- 181.05063 144.9
[M+CH3COO]- 195.06628 206.7
[M+Na-2H]- 157.02710 141.7
[M]+ 136.05188 153.6
[M]- 136.05298 153.6
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.