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]+ 282.95760 150.1
[M+Na]+ 304.93954 163.0
[M-H]- 280.94304 153.2
[M+NH4]+ 299.98414 170.0
[M+K]+ 320.91348 152.0
[M+H-H2O]+ 264.94758 147.8
[M+HCOO]- 326.94852 167.6
[M+CH3COO]- 340.96417 196.8
[M+Na-2H]- 302.92499 152.7
[M]+ 281.94977 166.8
[M]- 281.95087 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.