CID 2758964

4-fluorobenzylisocyanide

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C8H6FN/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2

InChIKey

DLDWOKWGDHSJOK-UHFFFAOYSA-N

Compound name

1-fluoro-4-(isocyanomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 135.04843 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]+	136.05571	128.2
[M+Na]+	158.03765	138.6
[M-H]-	134.04115	129.3
[M+NH4]+	153.08225	147.2
[M+K]+	174.01159	130.5
[M+H-H2O]+	118.04569	120.5
[M+HCOO]-	180.04663	147.7
[M+CH3COO]-	194.06228	178.1
[M+Na-2H]-	156.02310	135.8
[M]+	135.04788	119.0
[M]-	135.04898	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe