CID 81429694

1500860-15-0

Structural Information

Molecular Formula
C9H7F2IO2
SMILES
CCOC(=O)C1=C(C(=CC(=C1)F)I)F
InChI
InChI=1S/C9H7F2IO2/c1-2-14-9(13)6-3-5(10)4-7(12)8(6)11/h3-4H,2H2,1H3
InChIKey
KOOXAKMAYFISKT-UHFFFAOYSA-N
Compound name
ethyl 2,5-difluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9459 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.95318 145.4
[M+Na]+ 334.93512 148.2
[M-H]- 310.93862 140.2
[M+NH4]+ 329.97972 160.0
[M+K]+ 350.90906 152.0
[M+H-H2O]+ 294.94316 134.7
[M+HCOO]- 356.94410 162.1
[M+CH3COO]- 370.95975 194.6
[M+Na-2H]- 332.92057 136.8
[M]+ 311.94535 143.1
[M]- 311.94645 143.1
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.