CID 138986213

1-bromo-3-ethynyl-2-methoxybenzene

Structural Information

Molecular Formula
C9H7BrO
SMILES
COC1=C(C=CC=C1Br)C#C
InChI
InChI=1S/C9H7BrO/c1-3-7-5-4-6-8(10)9(7)11-2/h1,4-6H,2H3
InChIKey
KTIRNPUXXZSSPM-UHFFFAOYSA-N
Compound name
1-bromo-3-ethynyl-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.96803 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.97531 132.2
[M+Na]+ 232.95725 147.1
[M-H]- 208.96075 136.4
[M+NH4]+ 228.00185 152.6
[M+K]+ 248.93119 135.3
[M+H-H2O]+ 192.96529 126.9
[M+HCOO]- 254.96623 151.3
[M+CH3COO]- 268.98188 192.2
[M+Na-2H]- 230.94270 139.3
[M]+ 209.96748 145.1
[M]- 209.96858 145.1
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.