CID 86085052

2-bromo-1-ethynyl-4-methoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe