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

17
Patents

138.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 125.9
[M+Na]+ 161.05730 142.3
[M-H]- 137.06080 131.0
[M+NH4]+ 156.10190 144.3
[M+K]+ 177.03124 136.5
[M+H-H2O]+ 121.06534 119.1
[M+HCOO]- 183.06628 144.0
[M+CH3COO]- 197.08193 183.1
[M+Na-2H]- 159.04275 132.7
[M]+ 138.06753 125.5
[M]- 138.06863 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