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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.04079	133.6
[M+Na]+	203.02273	146.6
[M+NH4]+	198.06733	138.1
[M+K]+	218.99667	139.8
[M-H]-	179.02623	128.3
[M+Na-2H]-	201.00818	137.2
[M]+	180.03296	133.0
[M]-	180.03406	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe