CID 825805

25294-65-9

Structural Information

Molecular Formula
C9H5BrO2
SMILES
C1=CC(=CC=C1C#CC(=O)O)Br
InChI
InChI=1S/C9H5BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
GZFOMZGALYVQDX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

223.9473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95458 138.3
[M+Na]+ 246.93652 142.2
[M+NH4]+ 241.98112 140.0
[M+K]+ 262.91046 139.4
[M-H]- 222.94002 131.5
[M+Na-2H]- 244.92197 139.3
[M]+ 223.94675 135.1
[M]- 223.94785 135.1
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