CID 13581395

2-(4-fluoro-2-nitrophenyl)acetonitrile

Structural Information

Molecular Formula
C8H5FN2O2
SMILES
C1=CC(=C(C=C1F)[N+](=O)[O-])CC#N
InChI
InChI=1S/C8H5FN2O2/c9-7-2-1-6(3-4-10)8(5-7)11(12)13/h1-2,5H,3H2
InChIKey
QRMIXFQTVUPDSM-UHFFFAOYSA-N
Compound name
2-(4-fluoro-2-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

180.03351 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04079 137.0
[M+Na]+ 203.02273 147.2
[M-H]- 179.02623 139.3
[M+NH4]+ 198.06733 154.4
[M+K]+ 218.99667 141.0
[M+H-H2O]+ 163.03077 128.3
[M+HCOO]- 225.03171 158.1
[M+CH3COO]- 239.04736 188.7
[M+Na-2H]- 201.00818 143.5
[M]+ 180.03296 130.1
[M]- 180.03406 130.1
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