CID 18782607

Methyl 3-bromo-4-(difluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H7BrF2O3
SMILES
COC(=O)C1=CC(=C(C=C1)OC(F)F)Br
InChI
InChI=1S/C9H7BrF2O3/c1-14-8(13)5-2-3-7(6(10)4-5)15-9(11)12/h2-4,9H,1H3
InChIKey
PIVLQGBDVHMHDD-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4-(difluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

279.95465 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.96193 149.6
[M+Na]+ 302.94387 161.5
[M-H]- 278.94737 153.7
[M+NH4]+ 297.98847 169.4
[M+K]+ 318.91781 151.5
[M+H-H2O]+ 262.95191 147.8
[M+HCOO]- 324.95285 168.4
[M+CH3COO]- 338.96850 195.0
[M+Na-2H]- 300.92932 153.6
[M]+ 279.95410 168.6
[M]- 279.95520 168.6
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