CID 53329547

2-(2-cyclopropylethynyl)benzoic acid

Structural Information

Molecular Formula
C12H10O2
SMILES
C1CC1C#CC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H10O2/c13-12(14)11-4-2-1-3-10(11)8-7-9-5-6-9/h1-4,9H,5-6H2,(H,13,14)
InChIKey
UCAPNHYQJXDWDX-UHFFFAOYSA-N
Compound name
2-(2-cyclopropylethynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

186.06808 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.075356 137.7
[M+Na]+ 209.057298 153.2
[M-H]- 185.060804 144.1
[M+NH4]+ 204.101903 152.2
[M+K]+ 225.031238 145.1
[M+H-H2O]+ 169.065340 128.5
[M+HCOO]- 231.066281 156.4
[M+CH3COO]- 245.081931 189.9
[M+Na-2H]- 207.042746 143.4
[M]+ 186.06753142 135.6
[M]- 186.06862858 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe