CID 89411824

1-(4-ethynylphenyl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C12H10O2
SMILES
C#CC1=CC=C(C=C1)C2(CC2)C(=O)O
InChI
InChI=1S/C12H10O2/c1-2-9-3-5-10(6-4-9)12(7-8-12)11(13)14/h1,3-6H,7-8H2,(H,13,14)
InChIKey
YTBFDYUTPDKOMR-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

186.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.075356 139.1
[M+Na]+ 209.057298 155.4
[M-H]- 185.060804 146.0
[M+NH4]+ 204.101903 155.3
[M+K]+ 225.031238 147.5
[M+H-H2O]+ 169.065340 130.9
[M+HCOO]- 231.066281 157.5
[M+CH3COO]- 245.081931 190.6
[M+Na-2H]- 207.042746 145.7
[M]+ 186.06753142 137.6
[M]- 186.06862858 137.6
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

patents stripe