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

10
Patents

165.02261 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.02989 133.7
[M+Na]+ 188.01183 144.6
[M-H]- 164.01533 135.1
[M+NH4]+ 183.05643 151.4
[M+K]+ 203.98577 137.5
[M+H-H2O]+ 148.01987 125.8
[M+HCOO]- 210.02081 152.8
[M+CH3COO]- 224.03646 182.0
[M+Na-2H]- 185.99728 139.6
[M]+ 165.02206 126.0
[M]- 165.02316 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