CID 10966594

Methyl 4-(2-bromoethynyl)benzoate

Structural Information

Molecular Formula
C10H7BrO2
SMILES
COC(=O)C1=CC=C(C=C1)C#CBr
InChI
InChI=1S/C10H7BrO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,1H3
InChIKey
LVAXOQWVIMIKSJ-UHFFFAOYSA-N
Compound name
methyl 4-(2-bromoethynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

237.96294 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.970216 140.9
[M+Na]+ 260.952158 154.7
[M-H]- 236.955664 144.6
[M+NH4]+ 255.996763 160.0
[M+K]+ 276.926098 142.9
[M+H-H2O]+ 220.960200 135.1
[M+HCOO]- 282.961141 159.2
[M+CH3COO]- 296.976791 194.3
[M+Na-2H]- 258.937606 146.8
[M]+ 237.96239142 153.7
[M]- 237.96348858 153.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe