CID 131537933

2092337-86-3

Structural Information

Molecular Formula
C9H6BrF3O2
SMILES
COC(=O)C1=C(C=C(C=C1Br)C(F)F)F
InChI
InChI=1S/C9H6BrF3O2/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3,8H,1H3
InChIKey
WYUXAHYMVDNYIF-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.95032 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.957596 150.1
[M+Na]+ 304.939538 163.0
[M-H]- 280.943044 153.2
[M+NH4]+ 299.984143 170.0
[M+K]+ 320.913478 152.0
[M+H-H2O]+ 264.947580 147.8
[M+HCOO]- 326.948521 167.6
[M+CH3COO]- 340.964171 196.8
[M+Na-2H]- 302.924986 152.7
[M]+ 281.94977142 166.8
[M]- 281.95086858 166.8
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.