CID 86061023

2-bromo-4-ethynyl-1-methoxybenzene

Structural Information

Molecular Formula
C9H7BrO
SMILES
COC1=C(C=C(C=C1)C#C)Br
InChI
InChI=1S/C9H7BrO/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6H,2H3
InChIKey
DKZNNVRSAHPVGF-UHFFFAOYSA-N
Compound name
2-bromo-4-ethynyl-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

209.96803 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.975306 132.2
[M+Na]+ 232.957248 147.1
[M-H]- 208.960754 136.4
[M+NH4]+ 228.001853 152.6
[M+K]+ 248.931188 135.3
[M+H-H2O]+ 192.965290 126.9
[M+HCOO]- 254.966231 151.3
[M+CH3COO]- 268.981881 192.2
[M+Na-2H]- 230.942696 139.3
[M]+ 209.96748142 145.1
[M]- 209.96857858 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

literature stripe

Patent stripe

patents stripe