CID 167728229

Methyl 3-bromo-5-(prop-2-yn-1-yloxy)benzoate

Structural Information

Molecular Formula
C11H9BrO3
SMILES
COC(=O)C1=CC(=CC(=C1)Br)OCC#C
InChI
InChI=1S/C11H9BrO3/c1-3-4-15-10-6-8(11(13)14-2)5-9(12)7-10/h1,5-7H,4H2,2H3
InChIKey
WALYQACIGNCJFG-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-prop-2-ynoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.9735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.980776 145.7
[M+Na]+ 290.962718 159.6
[M-H]- 266.966224 149.5
[M+NH4]+ 286.007323 163.9
[M+K]+ 306.936658 148.2
[M+H-H2O]+ 250.970760 139.6
[M+HCOO]- 312.971701 163.8
[M+CH3COO]- 326.987351 200.0
[M+Na-2H]- 288.948166 150.6
[M]+ 267.97295142 160.3
[M]- 267.97404858 160.3
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.