CID 68001

2-fluoro-5-nitrotoluene

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])F

InChI

InChI=1S/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3

InChIKey

XUCYJGMIICONES-UHFFFAOYSA-N

Compound name

1-fluoro-2-methyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2046
Patents: 155.03825 Da
Monoisotopic Mass: 2.8
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]+	156.04553	125.4
[M+Na]+	178.02747	134.6
[M-H]-	154.03097	128.7
[M+NH4]+	173.07207	146.2
[M+K]+	194.00141	129.1
[M+H-H2O]+	138.03551	124.2
[M+HCOO]-	200.03645	150.9
[M+CH3COO]-	214.05210	171.6
[M+Na-2H]-	176.01292	133.6
[M]+	155.03770	123.3
[M]-	155.03880	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe