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

12
Patents

279.95465 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.961926 149.6
[M+Na]+ 302.943868 161.5
[M-H]- 278.947374 153.7
[M+NH4]+ 297.988473 169.4
[M+K]+ 318.917808 151.5
[M+H-H2O]+ 262.951910 147.8
[M+HCOO]- 324.952851 168.4
[M+CH3COO]- 338.968501 195.0
[M+Na-2H]- 300.929316 153.6
[M]+ 279.95410142 168.6
[M]- 279.95519858 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