CID 146018041

1-ethynyl-3-fluoro-5-nitrobenzene

Structural Information

Molecular Formula
C8H4FNO2
SMILES
C#CC1=CC(=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C8H4FNO2/c1-2-6-3-7(9)5-8(4-6)10(11)12/h1,3-5H
InChIKey
ZZXPBJXCVRCPGB-UHFFFAOYSA-N
Compound name
1-ethynyl-3-fluoro-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

165.02261 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.029886 133.7
[M+Na]+ 188.011828 144.6
[M-H]- 164.015334 135.1
[M+NH4]+ 183.056433 151.4
[M+K]+ 203.985768 137.5
[M+H-H2O]+ 148.019870 125.8
[M+HCOO]- 210.020811 152.8
[M+CH3COO]- 224.036461 182.0
[M+Na-2H]- 185.997276 139.6
[M]+ 165.02206142 126.0
[M]- 165.02315858 126.0
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