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 137.3
[M+Na]+ 246.93652 151.6
[M-H]- 222.94002 140.3
[M+NH4]+ 241.98112 156.3
[M+K]+ 262.91046 139.3
[M+H-H2O]+ 206.94456 131.9
[M+HCOO]- 268.94550 154.5
[M+CH3COO]- 282.96115 191.6
[M+Na-2H]- 244.92197 142.5
[M]+ 223.94675 148.6
[M]- 223.94785 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.