CID 165999711

4-bromo-2-ethynyl-6-fluoroaniline

Structural Information

Molecular Formula
C8H5BrFN
SMILES
C#CC1=C(C(=CC(=C1)Br)F)N
InChI
InChI=1S/C8H5BrFN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2
InChIKey
MXHGHNFNJLAHAS-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynyl-6-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.95894 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.966216 133.8
[M+Na]+ 235.948158 148.7
[M-H]- 211.951664 136.4
[M+NH4]+ 230.992763 153.5
[M+K]+ 251.922098 135.9
[M+H-H2O]+ 195.956200 127.3
[M+HCOO]- 257.957141 152.1
[M+CH3COO]- 271.972791 194.6
[M+Na-2H]- 233.933606 139.1
[M]+ 212.95839142 142.7
[M]- 212.95948858 142.7
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.