CID 91758823

Dtxsid50896713

Structural Information

Molecular Formula
C12H7F7O2
SMILES
C1=CC=C(C=C1)/C(=C/C(=O)O)/C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)8(6-9(20)21)7-4-2-1-3-5-7/h1-6H,(H,20,21)/b8-6-
InChIKey
KBXCBBOPXFWBOU-VURMDHGXSA-N
Compound name
(Z)-4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

316.03342 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04070 160.0
[M+Na]+ 339.02264 167.5
[M-H]- 315.02614 153.2
[M+NH4]+ 334.06724 173.1
[M+K]+ 354.99658 163.2
[M+H-H2O]+ 299.03068 149.2
[M+HCOO]- 361.03162 168.6
[M+CH3COO]- 375.04727 201.4
[M+Na-2H]- 337.00809 162.1
[M]+ 316.03287 148.6
[M]- 316.03397 148.6
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.