CID 58316337

Methyl 4-bromo-2-(prop-2-yn-1-yloxy)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

267.9735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.98078 145.7
[M+Na]+ 290.96272 159.6
[M-H]- 266.96622 149.5
[M+NH4]+ 286.00732 163.9
[M+K]+ 306.93666 148.2
[M+H-H2O]+ 250.97076 139.6
[M+HCOO]- 312.97170 163.8
[M+CH3COO]- 326.98735 200.0
[M+Na-2H]- 288.94817 150.6
[M]+ 267.97295 160.3
[M]- 267.97405 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

patents stripe