CID 107003443

3-(2,2-dimethylcyclopropyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C8H10O2
SMILES
CC1(CC1C#CC(=O)O)C
InChI
InChI=1S/C8H10O2/c1-8(2)5-6(8)3-4-7(9)10/h6H,5H2,1-2H3,(H,9,10)
InChIKey
CARUEKVVTSNVMY-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylcyclopropyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

138.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.075356 125.9
[M+Na]+ 161.057298 142.3
[M-H]- 137.060804 131.0
[M+NH4]+ 156.101903 144.3
[M+K]+ 177.031238 136.5
[M+H-H2O]+ 121.065340 119.1
[M+HCOO]- 183.066281 144.0
[M+CH3COO]- 197.081931 183.1
[M+Na-2H]- 159.042746 132.7
[M]+ 138.06753142 125.5
[M]- 138.06862858 125.5
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

patents stripe