CID 71397606

61266-35-1

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]+ 252.98587 145.3
[M+Na]+ 274.96781 158.8
[M-H]- 250.97131 148.9
[M+NH4]+ 270.01241 164.0
[M+K]+ 290.94175 146.7
[M+H-H2O]+ 234.97585 139.3
[M+HCOO]- 296.97679 163.2
[M+CH3COO]- 310.99244 196.2
[M+Na-2H]- 272.95326 150.6
[M]+ 251.97804 158.3
[M]- 251.97914 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.