CID 457612

90390-29-7

Structural Information

Molecular Formula

C₉H₁₁F₂N

SMILES

CCNCC1=CC(=CC(=C1)F)F

InChI

InChI=1S/C9H11F2N/c1-2-12-6-7-3-8(10)5-9(11)4-7/h3-5,12H,2,6H2,1H3

InChIKey

IDDLDNCSEZNREC-UHFFFAOYSA-N

Compound name

N-[(3,5-difluorophenyl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 171.08595 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]+	172.09323	132.4
[M+Na]+	194.07517	140.9
[M-H]-	170.07867	133.8
[M+NH4]+	189.11977	153.0
[M+K]+	210.04911	138.2
[M+H-H2O]+	154.08321	125.0
[M+HCOO]-	216.08415	155.9
[M+CH3COO]-	230.09980	183.9
[M+Na-2H]-	192.06062	138.4
[M]+	171.08540	130.0
[M]-	171.08650	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe