CID 59296547

915087-32-0

Structural Information

Molecular Formula

C₁₂H₁₄FN₃O

SMILES

CC(C)(C#N)NC1=CC(=C(C=C1)C(=O)NC)F

InChI

InChI=1S/C12H14FN3O/c1-12(2,7-14)16-8-4-5-9(10(13)6-8)11(17)15-3/h4-6,16H,1-3H3,(H,15,17)

InChIKey

FUBVMSRDTICINT-UHFFFAOYSA-N

Compound name

4-(2-cyanopropan-2-ylamino)-2-fluoro-N-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 235.11209 Da
Monoisotopic Mass: 1.7
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]+	236.11937	156.1
[M+Na]+	258.10131	165.1
[M+NH4]+	253.14591	158.9
[M+K]+	274.07525	156.8
[M-H]-	234.10481	149.0
[M+Na-2H]-	256.08676	158.1
[M]+	235.11154	154.3
[M]-	235.11264	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe