CID 131120532

2-fluoro-5-methyl-4-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.03351 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.040786 136.4
[M+Na]+ 203.022728 147.4
[M-H]- 179.026234 139.1
[M+NH4]+ 198.067333 154.0
[M+K]+ 218.996668 141.3
[M+H-H2O]+ 163.030770 128.0
[M+HCOO]- 225.031711 157.5
[M+CH3COO]- 239.047361 189.7
[M+Na-2H]- 201.008176 142.3
[M]+ 180.03296142 129.8
[M]- 180.03405858 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

No patent data available for this compound.