CID 167736105

Methyl 4-bromo-5-ethynyl-2,3-difluorobenzoate

Structural Information

Molecular Formula
C10H5BrF2O2
SMILES
COC(=O)C1=C(C(=C(C(=C1)C#C)Br)F)F
InChI
InChI=1S/C10H5BrF2O2/c1-3-5-4-6(10(14)15-2)8(12)9(13)7(5)11/h1,4H,2H3
InChIKey
MTOUTOCQJWYYGH-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-ethynyl-2,3-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.9441 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.95138 142.0
[M+Na]+ 296.93332 157.6
[M-H]- 272.93682 144.1
[M+NH4]+ 291.97792 160.2
[M+K]+ 312.90726 145.5
[M+H-H2O]+ 256.94136 134.9
[M+HCOO]- 318.94230 158.4
[M+CH3COO]- 332.95795 202.3
[M+Na-2H]- 294.91877 145.2
[M]+ 273.94355 153.6
[M]- 273.94465 153.6
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

No patent data available for this compound.