CID 59089198

2-fluoro-4-methyl-5-nitrobenzonitrile

Structural Information

Molecular Formula
C8H5FN2O2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C#N)F
InChI
InChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,1H3
InChIKey
FSHNWWKZVLPEQS-UHFFFAOYSA-N
Compound name
2-fluoro-4-methyl-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

180.03351 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04079 136.4
[M+Na]+ 203.02273 147.4
[M-H]- 179.02623 139.1
[M+NH4]+ 198.06733 154.0
[M+K]+ 218.99667 141.3
[M+H-H2O]+ 163.03077 128.0
[M+HCOO]- 225.03171 157.5
[M+CH3COO]- 239.04736 189.7
[M+Na-2H]- 201.00818 142.3
[M]+ 180.03296 129.8
[M]- 180.03406 129.8
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