CID 17999351

886499-45-2

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=C(C=C(C(=C1CCC(=O)O)F)F)F
InChI
InChI=1S/C9H7F3O2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h3-4H,1-2H2,(H,13,14)
InChIKey
BHVGSHLXHOLMNH-UHFFFAOYSA-N
Compound name
3-(2,3,5-trifluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

204.03981 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 136.0
[M+Na]+ 227.02903 145.9
[M-H]- 203.03253 135.1
[M+NH4]+ 222.07363 154.8
[M+K]+ 243.00297 142.7
[M+H-H2O]+ 187.03707 128.3
[M+HCOO]- 249.03801 155.5
[M+CH3COO]- 263.05366 184.4
[M+Na-2H]- 225.01448 138.7
[M]+ 204.03926 133.2
[M]- 204.04036 133.2
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