CID 21057426

685563-70-6

Structural Information

Molecular Formula
C14H5F7O2
SMILES
C1=C(C=C(C(=C1F)C(OC2=CC(=C(C(=C2)F)F)F)(F)F)F)C=O
InChI
InChI=1S/C14H5F7O2/c15-8-1-6(5-22)2-9(16)12(8)14(20,21)23-7-3-10(17)13(19)11(18)4-7/h1-5H
InChIKey
SZSLHOCMODYOFL-UHFFFAOYSA-N
Compound name
4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

338.0178 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02508 165.9
[M+Na]+ 361.00702 179.0
[M-H]- 337.01052 165.1
[M+NH4]+ 356.05162 180.1
[M+K]+ 376.98096 173.1
[M+H-H2O]+ 321.01506 153.1
[M+HCOO]- 383.01600 181.4
[M+CH3COO]- 397.03165 212.2
[M+Na-2H]- 358.99247 166.0
[M]+ 338.01725 160.6
[M]- 338.01835 160.6
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

patents stripe