CID 71397606

Methyl 4-(3-bromoprop-1-yn-1-yl)benzoate

Structural Information

Molecular Formula
C11H9BrO2
SMILES
COC(=O)C1=CC=C(C=C1)C#CCBr
InChI
InChI=1S/C11H9BrO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8H2,1H3
InChIKey
QATQZSUUYWJNPO-UHFFFAOYSA-N
Compound name
methyl 4-(3-bromoprop-1-ynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.97859 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.985866 145.3
[M+Na]+ 274.967808 158.8
[M-H]- 250.971314 148.9
[M+NH4]+ 270.012413 164.0
[M+K]+ 290.941748 146.7
[M+H-H2O]+ 234.975850 139.3
[M+HCOO]- 296.976791 163.2
[M+CH3COO]- 310.992441 196.2
[M+Na-2H]- 272.953256 150.6
[M]+ 251.97804142 158.3
[M]- 251.97913858 158.3
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.