CID 18350818

3-[4-(trifluoromethyl)phenyl]prop-2-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

214.02417 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03145 141.6
[M+Na]+ 237.01339 152.1
[M-H]- 213.01689 139.2
[M+NH4]+ 232.05799 157.5
[M+K]+ 252.98733 147.6
[M+H-H2O]+ 197.02143 128.3
[M+HCOO]- 259.02237 154.2
[M+CH3COO]- 273.03802 189.8
[M+Na-2H]- 234.99884 144.8
[M]+ 214.02362 131.9
[M]- 214.02472 131.9
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