CID 177798269

2-ethynyl-6-fluoro-4-nitroaniline

Structural Information

Molecular Formula
C8H5FN2O2
SMILES
C#CC1=C(C(=CC(=C1)[N+](=O)[O-])F)N
InChI
InChI=1S/C8H5FN2O2/c1-2-5-3-6(11(12)13)4-7(9)8(5)10/h1,3-4H,10H2
InChIKey
GNIRYBSIDFCQCQ-UHFFFAOYSA-N
Compound name
2-ethynyl-6-fluoro-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.03351 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.040786 138.3
[M+Na]+ 203.022728 149.0
[M-H]- 179.026234 139.4
[M+NH4]+ 198.067333 155.1
[M+K]+ 218.996668 141.8
[M+H-H2O]+ 163.030770 130.2
[M+HCOO]- 225.031711 157.6
[M+CH3COO]- 239.047361 186.4
[M+Na-2H]- 201.008176 142.8
[M]+ 180.03296142 129.2
[M]- 180.03405858 129.2
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.