CID 89733629

Schembl15165728

Structural Information

Molecular Formula

C₉H₁₁F₂N

SMILES

CC(C)C1=CC(=C(C=C1N)F)F

InChI

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

InChIKey

PGNHMSFSCYKHIH-UHFFFAOYSA-N

Compound name

4,5-difluoro-2-propan-2-ylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 171.08595 Da
Monoisotopic Mass: 2.6
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]+	172.093226	133.1
[M+Na]+	194.075168	142.3
[M-H]-	170.078674	134.5
[M+NH4]+	189.119773	153.7
[M+K]+	210.049108	139.7
[M+H-H2O]+	154.083210	126.1
[M+HCOO]-	216.084151	154.9
[M+CH3COO]-	230.099801	185.3
[M+Na-2H]-	192.060616	136.0
[M]+	171.08540142	129.4
[M]-	171.08649858	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe