CID 103973437

1912845-39-6

Structural Information

Molecular Formula
C11H10BrFO4
SMILES
COC(=O)C(CC1=CC(=CC(=C1)Br)F)C(=O)O
InChI
InChI=1S/C11H10BrFO4/c1-17-11(16)9(10(14)15)4-6-2-7(12)5-8(13)3-6/h2-3,5,9H,4H2,1H3,(H,14,15)
InChIKey
KFSAMSNWEVFHJA-UHFFFAOYSA-N
Compound name
2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.97464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.98192 156.8
[M+Na]+ 326.96386 167.1
[M-H]- 302.96736 160.5
[M+NH4]+ 322.00846 174.7
[M+K]+ 342.93780 156.7
[M+H-H2O]+ 286.97190 155.5
[M+HCOO]- 348.97284 173.9
[M+CH3COO]- 362.98849 197.7
[M+Na-2H]- 324.94931 158.8
[M]+ 303.97409 175.8
[M]- 303.97519 175.8
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.