CID 57804103

4-(trifluoroprop-1-yn-1-yl)benzoic acid

Structural Information

Molecular Formula
C10H5F3O2
SMILES
C1=CC(=CC=C1C#CC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H5F3O2/c11-10(12,13)6-5-7-1-3-8(4-2-7)9(14)15/h1-4H,(H,14,15)
InChIKey
YORPAMBINQPFNF-UHFFFAOYSA-N
Compound name
4-(3,3,3-trifluoroprop-1-ynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

214.02417 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03145 141.3
[M+Na]+ 237.01339 151.7
[M-H]- 213.01689 138.8
[M+NH4]+ 232.05799 157.1
[M+K]+ 252.98733 147.2
[M+H-H2O]+ 197.02143 128.0
[M+HCOO]- 259.02237 153.9
[M+CH3COO]- 273.03802 190.4
[M+Na-2H]- 234.99884 144.5
[M]+ 214.02362 131.6
[M]- 214.02472 131.6
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