CID 72218218

Methyl 2-(4-bromophenyl)-2,2-difluoroacetate

Structural Information

Molecular Formula
C9H7BrF2O2
SMILES
COC(=O)C(C1=CC=C(C=C1)Br)(F)F
InChI
InChI=1S/C9H7BrF2O2/c1-14-8(13)9(11,12)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKey
NGBJVVVKPWOFIG-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromophenyl)-2,2-difluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

263.95975 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.967026 148.1
[M+Na]+ 286.948968 160.0
[M-H]- 262.952474 152.2
[M+NH4]+ 281.993573 168.5
[M+K]+ 302.922908 149.4
[M+H-H2O]+ 246.957010 147.0
[M+HCOO]- 308.957951 166.2
[M+CH3COO]- 322.973601 191.5
[M+Na-2H]- 284.934416 154.5
[M]+ 263.95920142 165.6
[M]- 263.96029858 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe