CID 130534860

2-bromo-5-ethynylbenzoic acid

Structural Information

Molecular Formula
C9H5BrO2
SMILES
C#CC1=CC(=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C9H5BrO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h1,3-5H,(H,11,12)
InChIKey
PLWBQJNNCDCMGN-UHFFFAOYSA-N
Compound name
2-bromo-5-ethynylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.9473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95458 136.9
[M+Na]+ 246.93652 141.0
[M+NH4]+ 241.98112 138.6
[M+K]+ 262.91046 138.5
[M-H]- 222.94002 130.1
[M+Na-2H]- 244.92197 137.9
[M]+ 223.94675 133.8
[M]- 223.94785 133.8
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.