CID 89661112

4-bromo-2-ethynylphenol

Structural Information

Molecular Formula
C8H5BrO
SMILES
C#CC1=C(C=CC(=C1)Br)O
InChI
InChI=1S/C8H5BrO/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5,10H
InChIKey
MOQHAAZISAAGTL-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

195.95238 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.95966 130.2
[M+Na]+ 218.94160 145.0
[M-H]- 194.94510 133.3
[M+NH4]+ 213.98620 150.4
[M+K]+ 234.91554 132.6
[M+H-H2O]+ 178.94964 125.2
[M+HCOO]- 240.95058 148.2
[M+CH3COO]- 254.96623 187.4
[M+Na-2H]- 216.92705 137.2
[M]+ 195.95183 141.2
[M]- 195.95293 141.2
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

patents stripe