CID 177798223

4-bromo-2-ethynyl-5-methoxyaniline

Structural Information

Molecular Formula
C9H8BrNO
SMILES
COC1=C(C=C(C(=C1)N)C#C)Br
InChI
InChI=1S/C9H8BrNO/c1-3-6-4-7(10)9(12-2)5-8(6)11/h1,4-5H,11H2,2H3
InChIKey
AVJMCSHWYMJHPX-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynyl-5-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.97893 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 137.9
[M+Na]+ 247.968148 152.4
[M-H]- 223.971654 141.6
[M+NH4]+ 243.012753 157.3
[M+K]+ 263.942088 140.2
[M+H-H2O]+ 207.976190 131.8
[M+HCOO]- 269.977131 157.0
[M+CH3COO]- 283.992781 196.6
[M+Na-2H]- 245.953596 143.3
[M]+ 224.97838142 149.4
[M]- 224.97947858 149.4
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.