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

10
Patents

284.0272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.034476 153.3
[M+Na]+ 307.016418 162.9
[M-H]- 283.019924 148.4
[M+NH4]+ 302.061023 168.5
[M+K]+ 322.990358 158.3
[M+H-H2O]+ 267.024460 143.4
[M+HCOO]- 329.025401 165.9
[M+CH3COO]- 343.041051 195.8
[M+Na-2H]- 305.001866 155.3
[M]+ 284.02665142 144.8
[M]- 284.02774858 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