PubChemLite - Schembl6955989 (C19H18N6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)/C=C\C3=CNN=C3)C(=O)NC4=C(C=CN=C41)C

InChI

InChI=1S/C19H18N6O/c1-3-25-17-15(19(26)24-16-12(2)6-7-20-18(16)25)8-13(9-21-17)4-5-14-10-22-23-11-14/h4-11H,3H2,1-2H3,(H,22,23)(H,24,26)/b5-4-

InChIKey

WRTOQGAODYDBBX-PLNGDYQASA-N

Compound name

2-ethyl-7-methyl-13-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-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]+	347.16148	189.6
[M+Na]+	369.14342	199.9
[M-H]-	345.14692	190.3
[M+NH4]+	364.18802	197.2
[M+K]+	385.11736	194.1
[M+H-H2O]+	329.15146	177.0
[M+HCOO]-	391.15240	200.6
[M+CH3COO]-	405.16805	197.0
[M+Na-2H]-	367.12887	191.5
[M]+	346.15365	185.9
[M]-	346.15475	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.16148

189.6

[M+Na]+

369.14342

199.9

[M-H]-

345.14692

190.3

[M+NH4]+

364.18802

197.2

[M+K]+

385.11736

194.1

[M+H-H2O]+

329.15146

177.0

[M+HCOO]-

391.15240

200.6

[M+CH3COO]-

405.16805

197.0

[M+Na-2H]-

367.12887

191.5

[M]+

346.15365

185.9

[M]-

346.15475

185.9

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

Schembl6955989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe