CID 11844916

Nilofabicin

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₂S

SMILES

CC1=C(C=CC=C1N)CN2C=CC(=CC2=O)OCCC3=CC=CS3

InChI

InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

InChIKey

YCLREGRRHGLOAK-UHFFFAOYSA-N

Compound name

1-[(3-amino-2-methylphenyl)methyl]-4-(2-thiophen-2-ylethoxy)pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 38
Patents: 340.12454 Da
Monoisotopic Mass: 2.9
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]+	341.13182	179.8
[M+Na]+	363.11376	188.9
[M-H]-	339.11726	188.7
[M+NH4]+	358.15836	194.1
[M+K]+	379.08770	182.5
[M+H-H2O]+	323.12180	171.2
[M+HCOO]-	385.12274	199.4
[M+CH3COO]-	399.13839	191.1
[M+Na-2H]-	361.09921	179.0
[M]+	340.12399	183.8
[M]-	340.12509	183.8

Literature stripe

literature stripe

Patent stripe

patents stripe