PubChemLite - Schembl6955343 (C21H20FN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=[N+](C=C4)[O-])C

InChI

InChI=1S/C21H20FN5O2/c1-3-27-19-16(21(28)25(2)17-6-7-18(22)24-20(17)27)12-15(13-23-19)5-4-14-8-10-26(29)11-9-14/h6-13H,3-5H2,1-2H3

InChIKey

IOBJKOLOZQPYSE-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-9-methyl-13-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	394.16738	200.7
[M+Na]+	416.14932	210.4
[M-H]-	392.15282	202.3
[M+NH4]+	411.19392	206.3
[M+K]+	432.12326	202.2
[M+H-H2O]+	376.15736	191.1
[M+HCOO]-	438.15830	211.9
[M+CH3COO]-	452.17395	216.6
[M+Na-2H]-	414.13477	205.6
[M]+	393.15955	197.2
[M]-	393.16065	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.16738

200.7

[M+Na]+

416.14932

210.4

[M-H]-

392.15282

202.3

[M+NH4]+

411.19392

206.3

[M+K]+

432.12326

202.2

[M+H-H2O]+

376.15736

191.1

[M+HCOO]-

438.15830

211.9

[M+CH3COO]-

452.17395

216.6

[M+Na-2H]-

414.13477

205.6

[M]+

393.15955

197.2

[M]-

393.16065

197.2

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

Schembl6955343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe