CID 122455445

Methyl 2,3-difluoro-4-formylbenzoate

Structural Information

Molecular Formula
C9H6F2O3
SMILES
COC(=O)C1=C(C(=C(C=C1)C=O)F)F
InChI
InChI=1S/C9H6F2O3/c1-14-9(13)6-3-2-5(4-12)7(10)8(6)11/h2-4H,1H3
InChIKey
FYJMUWOTWLKYGI-UHFFFAOYSA-N
Compound name
methyl 2,3-difluoro-4-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

200.0285 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03578 134.0
[M+Na]+ 223.01772 144.6
[M-H]- 199.02122 136.0
[M+NH4]+ 218.06232 153.8
[M+K]+ 238.99166 142.8
[M+H-H2O]+ 183.02576 127.0
[M+HCOO]- 245.02670 156.6
[M+CH3COO]- 259.04235 184.8
[M+Na-2H]- 221.00317 137.9
[M]+ 200.02795 135.0
[M]- 200.02905 135.0
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