CID 117275421

2,3,5,6-tetrafluoro-4-formylbenzoic acid

Structural Information

Molecular Formula
C8H2F4O3
SMILES
C(=O)C1=C(C(=C(C(=C1F)F)C(=O)O)F)F
InChI
InChI=1S/C8H2F4O3/c9-4-2(1-13)5(10)7(12)3(6(4)11)8(14)15/h1H,(H,14,15)
InChIKey
ACBNSMCHGKYMKE-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.00128 134.0
[M+Na]+ 244.98322 146.4
[M-H]- 220.98672 132.7
[M+NH4]+ 240.02782 152.4
[M+K]+ 260.95716 143.0
[M+H-H2O]+ 204.99126 125.8
[M+HCOO]- 266.99220 153.1
[M+CH3COO]- 281.00785 188.1
[M+Na-2H]- 242.96867 135.3
[M]+ 221.99345 131.1
[M]- 221.99455 131.1
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.