CID 2759054

244221-04-3

Structural Information

Molecular Formula
C9H8FN
SMILES
[C-]#[N+]CCC1=CC=C(C=C1)F
InChI
InChI=1S/C9H8FN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2
InChIKey
QPHTVJAWYCEJSG-UHFFFAOYSA-N
Compound name
1-fluoro-4-(2-isocyanoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

149.06407 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.071346 132.4
[M+Na]+ 172.053288 142.5
[M-H]- 148.056794 133.4
[M+NH4]+ 167.097893 150.9
[M+K]+ 188.027228 134.1
[M+H-H2O]+ 132.061330 124.6
[M+HCOO]- 194.062271 151.6
[M+CH3COO]- 208.077921 180.8
[M+Na-2H]- 170.038736 139.5
[M]+ 149.06352142 123.5
[M]- 149.06461858 123.5
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