CID 53484329

Methyl 3-bromo-4-ethynylbenzoate

Structural Information

Molecular Formula
C10H7BrO2
SMILES
COC(=O)C1=CC(=C(C=C1)C#C)Br
InChI
InChI=1S/C10H7BrO2/c1-3-7-4-5-8(6-9(7)11)10(12)13-2/h1,4-6H,2H3
InChIKey
NPVLVLUVPFYCIR-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4-ethynylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.96294 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.97022 139.8
[M+Na]+ 260.95216 144.2
[M+NH4]+ 255.99676 141.6
[M+K]+ 276.92610 141.3
[M-H]- 236.95566 133.3
[M+Na-2H]- 258.93761 141.0
[M]+ 237.96239 136.8
[M]- 237.96349 136.8
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.