CID 129920013

Cyclopropanecarboxylic acid, 1-(3-ethynylphenyl)-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.07536 139.1
[M+Na]+ 209.05730 155.4
[M-H]- 185.06080 146.0
[M+NH4]+ 204.10190 155.3
[M+K]+ 225.03124 147.5
[M+H-H2O]+ 169.06534 130.9
[M+HCOO]- 231.06628 157.5
[M+CH3COO]- 245.08193 190.6
[M+Na-2H]- 207.04275 145.7
[M]+ 186.06753 137.6
[M]- 186.06863 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

No patent data available for this compound.