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]+ 224.954576 137.3
[M+Na]+ 246.936518 151.6
[M-H]- 222.940024 140.3
[M+NH4]+ 241.981123 156.3
[M+K]+ 262.910458 139.3
[M+H-H2O]+ 206.944560 131.9
[M+HCOO]- 268.945501 154.5
[M+CH3COO]- 282.961151 191.6
[M+Na-2H]- 244.921966 142.5
[M]+ 223.94675142 148.6
[M]- 223.94784858 148.6
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.