PubChemLite - Afn-1252 (C22H21N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3

InChI

InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+

InChIKey

QXTWSUQCXCWEHF-JXMROGBWSA-N

Compound name

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

Related CIDs

2D Structure

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]+	376.16558	189.8
[M+Na]+	398.14752	203.2
[M+NH4]+	393.19212	196.2
[M+K]+	414.12146	198.1
[M-H]-	374.15102	194.5
[M+Na-2H]-	396.13297	194.4
[M]+	375.15775	192.9
[M]-	375.15885	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.16558

189.8

[M+Na]+

398.14752

203.2

[M+NH4]+

393.19212

196.2

[M+K]+

414.12146

198.1

[M-H]-

374.15102

194.5

[M+Na-2H]-

396.13297

194.4

[M]+

375.15775

192.9

[M]-

375.15885

192.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Afn-1252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe