PubChemLite - Schembl23536983 (C22H18F2N4O3)

Structural Information

Molecular Formula

SMILES

CCN(C1COCC2=C1C3=C(C=CC(=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C22H18F2N4O3/c1-2-28(22(30)26-14-4-6-17(24)12(7-14)9-25)19-11-31-10-18-20(19)16-8-13(23)3-5-15(16)21(29)27-18/h3-8,19H,2,10-11H2,1H3,(H,26,30)(H,27,29)

InChIKey

MWUQLJAABCFGBD-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-ethyl-1-(9-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)urea

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]+	425.14198	202.3
[M+Na]+	447.12392	211.8
[M-H]-	423.12742	204.8
[M+NH4]+	442.16852	209.3
[M+K]+	463.09786	204.1
[M+H-H2O]+	407.13196	184.2
[M+HCOO]-	469.13290	213.4
[M+CH3COO]-	483.14855	208.3
[M+Na-2H]-	445.10937	203.0
[M]+	424.13415	194.6
[M]-	424.13525	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14198

202.3

[M+Na]+

447.12392

211.8

[M-H]-

423.12742

204.8

[M+NH4]+

442.16852

209.3

[M+K]+

463.09786

204.1

[M+H-H2O]+

407.13196

184.2

[M+HCOO]-

469.13290

213.4

[M+CH3COO]-

483.14855

208.3

[M+Na-2H]-

445.10937

203.0

[M]+

424.13415

194.6

[M]-

424.13525

194.6

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

Schembl23536983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe