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]+ 213.96622 133.8
[M+Na]+ 235.94816 148.7
[M-H]- 211.95166 136.4
[M+NH4]+ 230.99276 153.5
[M+K]+ 251.92210 135.9
[M+H-H2O]+ 195.95620 127.3
[M+HCOO]- 257.95714 152.1
[M+CH3COO]- 271.97279 194.6
[M+Na-2H]- 233.93361 139.1
[M]+ 212.95839 142.7
[M]- 212.95949 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.