CID 387080

Nsc680471

Structural Information

Molecular Formula
C16H9F5O2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=C(F)F)C(F)(F)F
InChI
InChI=1S/C16H9F5O2/c17-14(18)13(16(19,20)21)11-5-1-9(2-6-11)10-3-7-12(8-4-10)15(22)23/h1-8H,(H,22,23)
InChIKey
KLJRCNYTNHMDRX-UHFFFAOYSA-N
Compound name
4-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05228 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05956 167.6
[M+Na]+ 351.04150 175.3
[M-H]- 327.04500 166.5
[M+NH4]+ 346.08610 180.3
[M+K]+ 367.01544 169.7
[M+H-H2O]+ 311.04954 156.4
[M+HCOO]- 373.05048 180.6
[M+CH3COO]- 387.06613 205.6
[M+Na-2H]- 349.02695 166.8
[M]+ 328.05173 159.4
[M]- 328.05283 159.4
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.