CID 6057892

312619-48-0

Structural Information

Molecular Formula
C11H6F6O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H6F6O2/c12-10(13,14)7-2-3-8(11(15,16)17)6(5-7)1-4-9(18)19/h1-5H,(H,18,19)/b4-1+
InChIKey
MSTZFZJTSGSPPB-DAFODLJHSA-N
Compound name
(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

284.0272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.03448 153.3
[M+Na]+ 307.01642 162.9
[M-H]- 283.01992 148.4
[M+NH4]+ 302.06102 168.5
[M+K]+ 322.99036 158.3
[M+H-H2O]+ 267.02446 143.4
[M+HCOO]- 329.02540 165.9
[M+CH3COO]- 343.04105 195.8
[M+Na-2H]- 305.00187 155.3
[M]+ 284.02665 144.8
[M]- 284.02775 144.8
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