CID 10900065

Ethyl 3-bromo-3,3-difluoropropanoate

Structural Information

Molecular Formula
C5H7BrF2O2
SMILES
CCOC(=O)CC(F)(F)Br
InChI
InChI=1S/C5H7BrF2O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKey
TUEMOTWJONNCFM-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-3,3-difluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

215.95975 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96703 137.5
[M+Na]+ 238.94897 149.2
[M-H]- 214.95247 138.4
[M+NH4]+ 233.99357 159.7
[M+K]+ 254.92291 139.5
[M+H-H2O]+ 198.95701 137.1
[M+HCOO]- 260.95795 155.3
[M+CH3COO]- 274.97360 183.7
[M+Na-2H]- 236.93442 144.2
[M]+ 215.95920 155.2
[M]- 215.96030 155.2
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