PubChemLite - Schembl6960835 (C21H20FN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CC(C4=CC=NC=C4)O)C

InChI

InChI=1S/C21H20FN5O2/c1-3-27-19-15(21(29)26(2)16-4-5-18(22)25-20(16)27)10-13(12-24-19)11-17(28)14-6-8-23-9-7-14/h4-10,12,17,28H,3,11H2,1-2H3

InChIKey

RCZBRRIUHGFFMJ-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-13-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-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	197.3
[M+Na]+	416.14932	207.1
[M-H]-	392.15282	198.7
[M+NH4]+	411.19392	203.2
[M+K]+	432.12326	203.8
[M+H-H2O]+	376.15736	184.1
[M+HCOO]-	438.15830	207.4
[M+CH3COO]-	452.17395	204.5
[M+Na-2H]-	414.13477	199.9
[M]+	393.15955	195.5
[M]-	393.16065	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.16738

197.3

[M+Na]+

416.14932

207.1

[M-H]-

392.15282

198.7

[M+NH4]+

411.19392

203.2

[M+K]+

432.12326

203.8

[M+H-H2O]+

376.15736

184.1

[M+HCOO]-

438.15830

207.4

[M+CH3COO]-

452.17395

204.5

[M+Na-2H]-

414.13477

199.9

[M]+

393.15955

195.5

[M]-

393.16065

195.5

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

Schembl6960835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe